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# Diophantine Equations in Two Variables

We start with an example:

$$x^3+y^3=1729$$

Let’s try to find all integral solutions to this equation. One factors the polynomial on the left

$$x^3+y^3=(x+y)(x^2xy+y^2).$$

So any integral solution has to satisfy

$$x^2xy+y^21729$$

hence,

$$(xy/2)^2+3y^2/41729$$

which gives us the bound

$$|y|2\sqrt{1729/3}48$$

and similarly for $`|x|`$. Thus, we can carry out an exhaustive search for the solutions and find the solutions $`(9,10)`$,$`(1,12)`$ and their reflections. This is a deceptively simple example of a Diophantine problem. Nevertheless, from the point of view of complexity, this problem already is non-trivial. That is, if one considers the family of equations

$$x^3+y^3=m$$

then the same method will give bounds

$$\text{sup}\{|x|,|y|\}2\sqrt{m/3}$$

using which we can apply the search algorithm. However, the search time is clearly exponential in the length of $`m`$. So we are saying actually that the problem is very simple theoretically. Still, one point I hope to make clear in this lecture is that when it comes to Diophantine equations, one is extremely fortunate even to have an exponential algorithm, or any algorithm at all.

In any case, one can see how deceptive this simplicity is by considering the same problem where we ask for all $`(x,y)`$ in $`𝐙[\sqrt{1}]`$ or $`𝐙[\sqrt{2}]`$. Is the solution set in fact finite in these cases? (Yes.) The problem is also considerably more difficult if we consider $`𝐐`$-solutions. For example, one checks that

$$P=(\frac{3457}{1727},\frac{20760}{1727})$$

and

$$Q=(\frac{5150812031}{1075576681},\frac{5177701439}{107557668})$$

are solutions. How does one find solutions involving such large numbers? The answer is that one applies geometric constructions. The point $`P`$ is the intersection between our curve and the tangent line at $`(1,12)`$ while $`Q`$ is the curve’s intersection with the secant line connecting $`P`$ and $`(1,12)`$. It is an easy exercise to show that such constructions necessarily yield $`𝐐`$-points. It is also not hard to show that one obtains in fact infinitely many $`𝐐`$-points in this manner. (Repeatedly applying tangents will yield rational solutions with smaller and smaller denominators.)

The point of this discussion is that determining the structure of the solutions coming from different rings can be quite simple or complicated depending on the ring.

On the other hand one normally regards the problem of finding solutions in $`𝐑`$ or $`𝐂`$ as easy, but of course this is because one isn’t asking for the same kind of description as in the $`𝐙`$ or $`𝐐`$ case, nor would such a description even make much sense.

The equations of the title are of the form

$$X:f(x,y)=0$$

where $`fR[x,y]`$ is a polynomial of two variables with coefficients in some (small) ring $`R`$ and the associated problem is that of finding the structure of the solutions $`(x,y)`$ where $`(x,y)`$ are subject to the condition that they also come from some pre-specified ring $`k`$ (possibly large). We will denote such a set of solutions by $`X(k)`$ and often refer to it as the set of $`k`$-points of $`X`$. Any such problem is a Diophantine problem in two variables.

A brief remark on $`R`$ and $`k`$: for the most part, you should think of them as subrings of $`𝐂`$. How would they be given? Usually, in terms of generators, so that we might have $`R=𝐙[a_i]`$ where the $`a_i`$ are the roots of $`x^3x+1`$ and $`k=𝐙[a_i,\pi ]`$.

We will be assuming in this lecture that the polynomial $`f`$ is geometrically irreducible, that is, can’t be non-trivially factored over $`𝐂`$. Also, just to keep the discussion stream-lined, we will also assume that $`X`$ is smooth, that is, the gradient $`f`$ is non-vanishing on all the complex points of $`X`$.

Eventually, one would like to understand the relation between the various sets $`X(k)`$ as we vary the ring $`k`$. For example, we might start with $`k=𝐐`$, enlarge it to some field of algebraic numbers, $`k_1`$, so that $`X(k)X(k_1)`$, and keep going

$$X(k)X(k_1)X(k_2)\mathrm{}X(𝐂).$$

One should be aware that there are some incredible leaps along the way which we are at present unable to understand in any satisfactory fashion. At the end of this increasing filtration, one gives up on precise arithmetic understanding as the set acquires a certain homogeneity and is usually studied as a geometric object. At the beginning, set-theoretic considerations dominate. From the point of view of this filtration, therefore, the goal of Diophantine geometry is to give descriptions and even constructions of the various middle stages, or in other words, to understand the arithmetic formation of geometric objects. This a grand problem, whose correct formulation even is unclear. So we spend most of our time at the lowest level, trying to understand sets like $`X(𝐙)`$ or $`X(𝐐)`$, or if we are really willing to work hard, $`X(𝐐(\sqrt{1}))`$, or at the top level, where we study the various properties of complex algebraic curves.

These simplest cases are usually enough to occupy the careers of large collections of number-theorists and geometers. Nevertheless, the mainstream of work in Diophantine geometry of this century has clearly demonstrated at least that a link exists between the bottom and top levels, and that the coarse structure of the solution set in large rings is related to the coarse structure of the solution set in small rings. We will see examples of this phenomenon presently.

Why two variables? The answer is that, unfortunately, this is essentially the only situation where we have something close to a theory. It has to do with one of the basic invariants of a Diophantine system, namely, the dimension. At present, a coherent discussion needs to limit itself to the case of dimension 1, which, more or less, is the study of two-variable equations.

As mentioned the basic questions at the bottom level are essentially set-theoretic:

Is $`X(k)`$ non-empty?

Is it finite or infinite?

Can we determine the set $`X(k)`$?

We go on to discuss some of the answers which flesh out the aforementioned theory of Diophantine equations in two variables. For simplicity, we will assume that $`f(x,y)𝐙[x,y]`$ and for the most part discuss only $`X(𝐙)`$ and $`X(𝐐)`$. First we need to recall one other invariant of the equation (\*). This is its genus, which we will denote $`g=g(f)`$, and it can be computed as follows: One considers the set $`X(𝐂)`$ of complex solutions to the equation. This is a topological space of real dimension two. One can show (using projective closure and resolution of singularities) that this is in fact a smooth compact surface with a few points removed. The genus of $`f`$ is by definition the genus of this compact surface. (Incidentally algebraic geometers are more fond of calling this object a curve in view of its complex dimension.) It is easy to compute that generically $`g=0`$ for degree 1 and 2, $`g=1`$ for degree 3, and $`g2`$ for $`d4`$. The fact that this simple formula is true only generically is actually rather important, and it was a significant realization in Diophantine geometry that the genus is in fact a more basic invariant than the degree.

Note that this invariant of the equation is read off at the top level. Nevertheless, it influences the set-theoretic structure at the bottom level via the following trichotomy:

$$\begin{array}{cc}g=0& X(𝐐)=\varphi \text{or}\mathrm{}\\ g=1& X(𝐐)=\varphi ,\text{finite}\text{or}\mathrm{}\\ g2& X(𝐐)=\varphi \text{or}\text{finite}\end{array}$$

This list should be supplemented by the fact that the genus 1 case has much less points than the genus zero case in a very precise sense, even when both are infinite. The hardest fact is in the third line, which was a conjecture of Mordell, resolved by Faltings in 1983. In fact, we could go on to turn the last line into a characterization as follows: The genus of $`f`$ is $`2`$ iff $`X(k)`$ is finite for every finitely generated field $`k`$.

There is also a corresponding statement for integral points. For this, we need a symbol $`s`$ for the number of points removed from the compact surface to get $`X(𝐂)`$. (This is usually equal to the number of linear factors in the higheest degree homogenous part of $`f(x,y)`$.)

The theorem of Siegel says then that $`2g2+s>0`$ iff $`X(R)`$ is finite for every finitely generated ring $`R`$. It is interesting to formulate the condition $`2g2+s>0`$ geometrically: $`X(R)`$ is finite for every finitely generated ring $`R`$ iff $`X(𝐂)`$ admits a hyperbolic metric.

In any case, one catches a glimpse of the deep relations that can exist between $`X(k)`$ for different rings $`k`$.

Let us try to get a better feeling for the trichotomy through some examples, starting with the case of genus zero. A reasonably general class of genus one equations is the family

$$ax^2+by^2=c$$

where $`a,b,c`$ are positive integers. There is a standard procedure for geometrically generating all rational solutions out of one which is best illustrated by the example of the circle $`x^2+y^2=1`$ One shows easily that all rational points are obtained by intersecting the circle with the lines going through the point $`(1,0)`$ with rational slope $`t`$. In fact, the point corresponding to slope $`t`$ has the explicit formula

$$(\frac{1t^2}{1+t^2},\frac{2t}{1+t^2})$$

and I leave it to the audience to convince themselves that the same technique will hold for the general equation in our family. The only problem in the general case is that the single point which we need to get going might not be evident. In fact, it may not exist as we see from the trivial example $`x^2+y^2=1`$. But how about $`x^2+y^2=3`$? An algorithm for finding a solution if it exists is provided by a nice theorem of Holzer: Suppose the equation $`ax^2+by^2=c`$ has a rational solution. Then there is a solution $`(p/r,q/r)`$ (in reduced form) with $`\text{sup}(|p|,|q|,|r|)\sqrt{abc}`$. This immediately provides verification that $`x^2+y^2=3`$ has no solutions. Notice that one can view this theorem as providing a decision procedure to the question of whether or not the solutions set is empty. However, this is again an exponential-time algorithm. If one uses the Hasse principle, it is possible to get a subexponential algorithm, that is, one that requires determining the prime factors of $`abc`$, but still not polynomial. It is interesting to note that the method for finding rational solutions a priori says nothing about the existence of integral solutions. The latter are found by viewing the equation as a norm equation and using techniques of algebraic number theory. The process is somewhat more involved than the case of rational solutions and we will bypass it in this lecture. Incidentally, if one changes the equation slightly, a theorem of Adleman and Manders states that determining the existence of natural number solutions to $`ax^2+by=c`$ is NP-complete.

Genus one equations that have at least one solution can more or less be transformed into the form

$$E:y^2=x^3+ax+b$$

(exercise: try this for the first example of this lecture) and these are among the most studied equations in number theory. As mentioned, the set of integral solutions is finite, while the rational solutions can be infinite. Nevertheless, there is a remarkable fact due to Mordell that says that $`E(𝐐)`$ can be generated by a finite set of solutions using the geometric process of constructing secants and tangents. In this respect, the situation is analogous to the genus zero case. That is, even though we are trying to describe an infinite set, it is in essence ‘contained’ inside its finite set of generators. However, finding a generating set turns out to be much more difficult than for genus 0. In fact, we have at present no algorithm for carrying this out. The existence of a good algorithm is an important part of the conjecture of Birch and Swinnerton-Dyer. That is, the finiteness of an invariant called the Shafarevich group will give us in principle an algorithm for finding a generating set for $`E(𝐐)`$. However, even in the best case the complexity appears to be quite high, certainly at least exponential, and I have been too lazy to examine it prior to this lecture. There is a well-known algorithm called the method of two-descent which works well when the 2-part of the Tate Shafarevich group is trivial and it has been implemented by John Cremona. We note that it is also possible to give a conditional algorithm based upon the $`L`$-function of the elliptic curve again assuming the B-Sw-D conjecture. In fact, this forms the basis of quite a bit of activity surrounding integral solutions. The fact that these could all be found in principle arose from the celebrated work of Alan Baker which implied that all integral solutions $`(x,y)`$ must satisfy the bound:

$$\text{sup}\{|x|,|y|\}\mathrm{exp}((10^6\text{sup}\{|a|,|b|\})^{10^6})$$

Of course, this bound would be completely useless in practice, giving us only doubly exponential complexity. However, ideas of Lang and Zagier on the elliptic logarithm, transcendence results of David, and the $`L^3`$ algorithm for lattices have been combined to devise an algorithm that can often be used to find solutions in exponential time, and even polynomial time in fortunate circumstances. Using these methods, various established cases of the B-Sw-D conjecture, and occasional triviality of the Shafarevich group, Gebel, Pethö, and Zimmer have succeeded in finding all integral points on

$$y^2=x^3+k$$

for all $`|k|10000`$ and most $`|k|100000`$. From outside the field, I suspect that it is quite surprising to hear that these computations are as recent at 1998 and that this is not for lack of trying. Also astounding is the triviality of the achievement from a complexity-theoretic standpoint, involving merely 5 or 6 digit inputs.

When we move to higher genus curves, which we get for the general polynomial $`f(x,y)`$ of degree at least 4, even though we know the rational solution set to be always finite, it is ironical that one typically needs to work very hard and have a good deal of luck to deal with any given equation (recall the case of the Fermat equation). Feasible methods for computing integral points exist for very special families such as Thue curves (due to De Weger and Tzanakis), and for rational points the method of Coleman-Chabauty has had some success in provably finding all rational points on certain hyperelliptic curves.

Rather than survey those results, we will spend the rest of our time leading up to the so-called effective Mordell conjecture.

By way of motivation, let us digress a moment to discuss the case of Diophantine equations over function fields. That is to say, in the language we introduced at the beginning, we are interested in the case where $`R=k=𝐂(t)`$.

Example:

$$(\frac{1t^2}{1+t^2})^2+(\frac{2t}{1+t^2})^2=1$$

More generally, we are studying equations like

$$\underset{i,j}{}a_{ij}(t)x^iy^j=0$$

It is probably well-known that techniques of complex geometry (the study of algebraic fibrations) render these problems much more tractable than their arithmetic versions. For example, just complex analysis will suffice to show that the Fermat equation $`x^n+y^n=1`$ for $`n3`$ has no non-constant solutions in rational functions. In general, if we have an integral coefficient equation so that we can consider both rational number and non-constant rational function solutions, it is easy to see from topological considerations that the latter are much hard to come by.

It is perhaps less known that the finiteness theorems for higher genus equations over function fields often come with effective a priori estimates for the complexity of the solutions. For example, Let $`f(t,x,y)𝐂[t,x,y]`$ be a generic polynomial of $`x,y`$ degree at least four, which we are therefore viewing as a polynomial in $`x,y`$ with coefficients in $`𝐂[t]`$. (Here we are merely using the term generic to keep the statements simple, and one can actually deal with the general case if one is willing to divide into many subcases, or use algebraic-geometric terminology.) Then

$$f(t,x,y)=0$$

has only finitely many solutions in rational functions and any solution

$$(p(t)/r(t),q(t)/r(t))$$

where $`(p,q,r)=1`$ satisfies the bound

$$\text{sup}\text{deg}\{p,q,r\}(d^23d1)(2s+1)$$

where $`s`$ is the number of zeroes of the polynomial in $`t`$ obtained by computing the $`(x,y)`$ discriminant of $`f`$. Actually, once one has this bound, it is possible in principle to compute all solutions simply by substituting rational functions with undetermined coefficients and using a Groebner basis algorithm.

So here is the effective Mordell conjecture for Diophantine equations in two variables: Given a polynomial $`f(x,y)𝐙[x,y]`$ of genus at least two, there is a computable constant $`C(f)`$ such that all rational number solutions $`(p/r,q/r)`$ with $`(p,q,r)=1`$ to the equation

$$f(x,y)=0$$

satisfy the bound $`\text{sup}\{|p|,|q|,|r|\}C(f)`$. Another way to view this is to simply consider the sup over all points of the sup of numerators and denominators. That is, define

$$A(f)=\text{sup}_{(p/r,q/r)X(𝐐)}\text{sup}\{|p|,|q|,|r|\}$$

This clearly exists since we know the solutions set to be finite and it can be viewed just as a function of $`f`$. The conjecture then is that $`A(f)`$ is actually computable. This is a very bold conjecture in that one knows the Diophantine decision problem to be undecidable even for equations in 9 variables. It should be emphasized that any bound at all for $`A(f)`$, even as big as one of Harvey Friedman’s numbers would be a remarkable theorem. On the other hand, optimistic people also conjecture bounds that are not very different from the ones obtained over function fields.

Many interesting ideas exist for attacking this conjecture and there is also a body of related conjectures all more or less equivalent whose inner coherence appears to render them together plausible.

The ideas are mostly inspired by algebraic geometry, namely, intersection theory and deformation theory. But it is fair to say at present that there are no concrete results. One of my reasons for attending this workshop was the hope that inspiration from complexity theory might lead to a fresh line of attack.

At a workshop of this nature, it might not be entirely out of place to close this lecture with some philosophical observations. There is a well-known reason for the difficulty of Diophantine problems: A theorem of Matiyasevich states that almost any class of mathematical problems can be reduced to non-existence of positive integral solutions to a Diophantine equation. For example, there is a polynomial $`P(x_1,\mathrm{},x_n)𝐙[x_1,\mathrm{},x_n]`$ such that the Riemann hypothesis is true iff

$$P(x_1,\mathrm{},x_n)=0$$

has no solution. One can similarly find an equation for, say, the four-color problem. We are even quite close to having such an equation for the Poincare conjecture. It should then come as no surprise that we can relate our main conjecture $`PNP`$ to a Diophantine equation, and in a more interesting way than just cooking up a Diophantine decision problem that is NP complete. So if you really knew your Diophantine equations, millions would be available to you immediately!

Let me briefly outline the connection. Suppose $`S𝐍^k`$ is a recursively enumerable set. Matiyasevich’s representation theorem says that there is a polynomial $`f(t_1,\mathrm{},t_k,x_1,\mathrm{},x_n)`$ with integer coefficients such that

$$f(t_1,\mathrm{},t_k,x_1,\mathrm{},x_n)=0$$

has a natural number solution in the $`x_i`$’s iff $`(t_1,\mathrm{},t_k)S`$.

Let’s recall from Avi’s lecture the following equivalent formulation of $`PNP`$: Consider ways of writing

$$\text{perm}_n=\text{det}_mA$$

where $`A`$ is an affine linear map and we consider this as an identity of polynomials over $`𝐅_2`$. Such a representation exists for $`m=2^n`$. Finally, recall that $`PNP`$ is equivalent to the assertion that the minimal $`m`$ for which such a representation exists is not polynomial in $`n`$. Now, for a given $`n`$, we can clearly compute the minimal $`m`$ via enumeration. Call this minimum $`l(n)`$. Then $`PNP`$ says that there are no natural numbers $`a`$ and $`k`$ such that

$$l(n)an^k$$

for all $`n`$. But the set $`S`$ of $`(a,k)`$ for which some $`n`$ satisfies $`l(n)>an^k`$ is recursively enumerable. (Order $`(a,k,n)`$ according to some non-decreasing function of $`a+k+n`$ and go through them one by one. Toss $`(a,k)`$ into our set $`S`$ whenever $`l(n)>an^k`$.) Now, let $`f(t_1,t_2,x_1,\mathrm{},x_n)`$ be the polynomial from Matiyasevich’s theorem. Then $`PNP`$ is equivalent to the assertion that $`f(t_1,t_2,x_1,\mathrm{},x_n)=0`$ has a solution for all $`(t_1,t_2)`$. To appreciate this formulation, note that if you could show for any fixed $`(a,k)`$ that the Diophantine equation $`f(a,k,x_1,\mathrm{},x_n)=0`$ has no solution, then you would have proved in fact that $`P=NP`$!

Although there are undoubtedly some serious aspects to this line of thought, as I’m sure I’ve exhausted the hour and your patience, this seems a good place to stop.


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# Local distinguishability of quantum states and the distillation of entanglement

## Abstract

This paper tries to probe the relation between the local distinguishability of orthogonal quantum states and the distillation of entanglement. An new interpretation for the distillation of entanglement and the distinguishability of orthogonal quantum states in terms of information is given, respectively. By constraining our discussion on a special protocol we give a necessary and sufficient condition for the local distinguishability of the orthogonal pure states, and gain the maximal yield of the distillable entanglement. It is shown that the information entropy, the locally distinguishability of quantum states and the distillation of entanglement are closely related.

One of interesting topics in quantum mechanics is how to distinguish a set of quantum states by local operations and classical communication (LOCC). Alice and Bob share a quantum system, in one of a known set of possible orthogonal states $`|\mathrm{\Psi }_1,|\mathrm{\Psi }_2,\mathrm{},|\mathrm{\Psi }_i,\mathrm{},|\mathrm{\Psi }_n`$. They do not, however, know particular state they actually possesses.. To distinguish these possible states they should perform some sequence of LOCC. If these states are not orthogonal to each other, they cannot be distinguished deterministically. Further more, if these states are orthogonal to each other, when only a single copy is provided, they still cannot be distinguished by LOCC except for some special cases . Some interesting works on locally distinguishability of quantum states have been presented . For example, any three of the four Bell states

$`|\mathrm{\Phi }^\pm `$ $`=`$ $`{\displaystyle \frac{1}{\sqrt{2}}}(|00\pm |11)`$ (1)
$`|\mathrm{\Psi }^\pm `$ $`=`$ $`{\displaystyle \frac{1}{\sqrt{2}}}(|01\pm |10)`$ (2)
cannot be distinguished by LOCC if only a single copy is provided .

Another interesting topic in quantum mechanics is the distillation of entanglement. Maximally entangled states may have many applications in quantum information, such as error correcting code, dense coding and teleportation, etc. In the laboratory, however, a maximally entangled state always becomes a mixed state easily due to the interaction with environment. This results in poor applications. The idea of the distillation of entanglement is to get some maximally entangled states by LOCC from many  or infinite copies of a mixed state. A few of protocols for the distillation of entanglement were given. But what is the most efficient distillation protocol and how to calculate the distillable entanglement (the maximal value of entanglement gained from per mixed state), $`E_D,`$ are still open questions.

All protocols for the distillation of entanglement have a common feature: the distillable entanglement of a mixed state is not bigger than the entanglement of formation of the mixed state owing to the loss of information. In essence, indistinguishability of a set of orthogonal states is also owing to the loss of information. The transformation of information plays an important role in both the distillation of entanglement and the distinguishability of orthogonal quantum states. In this sense, the distillation of entanglement and the distinguishability of orthogonal quantum states should have some links. In this paper, we try to probe this question. Closely related to the present paper is the work of Vedral and Plenio et al  who mentioned the link between the global distinguishability of quantum states and the distillation of entanglement, and the work in Refs. which discussed the relations of the classical information and the entanglement. But these paper did not look at the notion of local distinguishability.

In the asymptotic cases a protocol for the distillation of entanglement is to get pure entangled states by LOCC from $`n(n\mathrm{})`$ copies of a mixed state $`\sigma ,`$

$$\sigma =\underset{i=1}{\overset{m}{}}\lambda _i|\mathrm{\Phi }_i\mathrm{\Phi }_i|,\underset{i=1}{\overset{m}{}}\lambda _i=1,$$
(3)
where $`|\mathrm{\Phi }_is`$ are the eigenstates of $`\sigma `$ with nonzero eigenvalues $`\lambda _is.`$ As shown in the paper by Bennett et al  that $`\sigma ^n`$ has $`2^{nS(\sigma )}`$ “likely” strings of orthogonal pure states. Because what is the most efficient distillation protocol and how to distinguish a general set of orthogonal states are still open questions, we first constrain our discussion on a special protocol (which we define as one by one measurement in the following). Under the special protocol we give the necessary and sufficient condition for the distinguishability of the $`2^{nS(\sigma )}`$ “likely” strings of orthogonal pure states, and gain the maximal yield of the distillable entanglement. It is shown that the information entropy, the locally distinguishability of orthogonal quantum states and the distillation of entanglement have close links. Finally, we consider the generalization of the links to general protocols briefly.

In this paper we will apply the following fact in many cases.

Fact: Suppose Alice and Bob share a pair particles whose state is $`\sigma .`$ The $`n`$ copies of $`\sigma ,\sigma ^n,`$ is a mixture of $`m^n`$ pure states-strings, but there are only $`_{i=1}^mC_{nn_{j=0}^{i1}\lambda _j}^{n\lambda _i}`$ “likely” strings of orthogonal pure states , such as, one of the “likely” strings

$$\stackrel{\lambda _1n}{\stackrel{}{|\mathrm{\Phi }_1\mathrm{}|\mathrm{\Phi }_1}}\stackrel{\lambda _2n}{\stackrel{}{|\mathrm{\Phi }_2\mathrm{}|\mathrm{\Phi }_2}}\mathrm{}\stackrel{\lambda _mn}{\stackrel{}{|\mathrm{\Phi }_m\mathrm{}|\mathrm{\Phi }_m}},$$
(4)
where we note $`\lambda _0=0.`$ In each of “likely” strings there are $`\lambda _in`$ pairs whose states are $`|\mathrm{\Phi }_i.`$ The probability that each “likely” string occurs is $`_{i=1}^m\lambda _i^{n\lambda _i}.`$ It can be proved that as $`n\mathrm{}`$ we have limits,

$$\underset{i=1}{\overset{m}{}}C_{nn_{j=0}^{i1}\lambda _j}^{n\lambda _i}=2^{nS(\sigma )}$$
(5)
and

$$\underset{i=1}{\overset{m}{}}\lambda _i^{n\lambda _i}\underset{i=1}{\overset{m}{}}C_{nn_{j=0}^{i1}\lambda _j}^{n\lambda _i}=1,$$
(6)
where $`S(\sigma )`$ is the information entropy of $`\sigma `$

$$S(\sigma )=\underset{i=1}{}\lambda _i\mathrm{ln}\lambda _i$$
(7)
It is to say that the sum of probability of all “likely” strings tends to 1. So we only need consider the “likely” strings as $`n\mathrm{}.`$

Any protocol for distillation of entanglement from $`n`$ copies of a mixed state $`\sigma ,\sigma ^n,`$ can be conceived as successive rounds of measurements and communication by Alice and Bob. After N rounds of measurements and communication, there are many possible outcomes which correspond to many measurement operators $`\{A_iB_i\}`$ acting on the Alice and Bob’s Hilbert space. Each of these operators is a product of the positive operators and unitary maps corresponding to Alice’s and Bob’s measurement and rotations, and represents the effect of the N measurements and communication. If the outcome $`i`$ occurs, the given state $`\sigma ^n`$ becomes:

$$A_i^+B_i^+\sigma ^nA_iB_i$$
(8)
If the state $`\sigma `$ is distillable, there must be at least an element $`A_iB_i`$ such that as $`n\mathrm{}`$

$$A_i^+B_i^+\sigma ^nA_iB_i|\mathrm{\Psi }_i\mathrm{\Psi }_i|,$$
(9)
where $`|\mathrm{\Psi }_i`$ is a pure entangled state in subspace $`V_iV_i.`$ The distillable entanglement of $`\sigma `$ is the maximum numbers, $`E_D(\sigma )`$ such that there exists a set of operations as $`n\mathrm{},`$ we have limits

$$E_D(\sigma )=\underset{n\mathrm{}}{lim}\frac{1}{n}\underset{i}{}p_iE(|\mathrm{\Psi }_i),$$
(10)
where $`E(|\mathrm{\Psi }_i)`$ is the entanglement of pure state $`|\mathrm{\Psi }_i,`$ $`p_i`$ is the probability Alice and Bob carry out operation $`A_iB_i.`$ One of the effects of $`A_iB_i`$ is to project out the subspace on which the projection of $`\sigma ^n`$ is a pure entangled state. We define the subspace as distillable subspace (DSS) . In general, there are many DSS in the Hilbert space of $`n`$ pairs as $`n\mathrm{}.`$

Definition: one by one measurement, the measurement is one by one measurement if Alice and Bob measure some pairs and only measure a pair particles at one time.

Now we consider a protocol. The aim of the protocol is to distinguish deterministically the $`2^{nS(\sigma )}`$ “likely” strings by Alice’s and Bob’s one by one measurements. To distinguish deterministically the $`2^{nS(\sigma )}`$ “likely” strings, Alice and Bob should exclude the possibility of the other “likely” strings and keep only a string. In terms of information the procedure of distinguishing these “likely” strings is to clear up the uncertainty of the $`n`$ pairs particles, or get the $`nS(\sigma )`$ bits information by rounds of local unitary operations (LUO) and measurements each of which will destroy some entanglement of each string. By measuring some pairs Alice and Bob can divide the $`2^{nS(\sigma )}`$ strings into many strings-groups and then get some information of the $`n`$ pairs. Each of the strings-groups can be distinguished from others, since each of the groups can be “indicated” by the product vectors of the measured pairs. For example, if $`\sigma `$ is a Bell-diagonal states Alice and Bob can measure a pair with product bases $`|00,|01,|10,|11.`$ Alice and Bob may get bases $`|00`$ and $`|11`$ with same probability $`(\lambda _1+\lambda _2)/2.`$ The bases both $`|00`$ and $`|11`$ indicate the strings in which the state of the measured pair is $`|\mathrm{\Phi };`$ Or Alice and Bob may get bases $`|01`$ and $`|10`$ with same probability $`(\lambda _3+\lambda _4)/2,`$ and both $`|01`$ and $`|10`$ indicate the strings in which the state of the measured pair is $`|\mathrm{\Psi }.`$ After measuring some pairs each of the $`2^{nS(\sigma )}`$ strings may be indicated by the product vectors of the measured pairs and can be distinguished. If the $`2^{nS(\sigma )}`$ can be distinguished we say that Alice and Bob get the $`nS(\sigma )`$ bits information.

Obviously, Alice and Bob should measurement n pairs to get the $`nS(\sigma )`$ bits information by measurement directly on n copies without the help of any LUO. Fortunately, it is possible that Alice and Bob get the $`nS(\sigma )`$ bits information by measuring less than n pairs with the help of a set of LUO acting on the all copies $`\sigma ^n`$ and classical communication. So, in essence, the above protocol is to distinguish the $`2^{nS(\sigma )}`$ strings by distinguishing the states of each measured pair with the help of LUO and classical communications.

Suppose Alice and Bob need at least to measure ($`nm)`$ pairs particles to get $`nS(\sigma )`$ bits informations. After measuring $`nm`$ pairs with the help of a set of local unitary transformations, Alice and Bob can distinguish the $`2^{nS(\sigma )}`$ strings and the entanglement of unmeasured pairs in each string is kept. So they get a yield of entanglement,

$$E_D^{}=\frac{mE(\sigma )}{n},$$
(11)
where $`mE(\sigma )`$ is the entanglement of kept pairs in a string.

Operations to distinguish the states of a pair particles can be achieved by measuring a pair with a set of product vectors . Suppose that $`P_j`$ is the probability of Alice and Bob getting the j’th product vector, and $`P_j^{^{}}`$ is the sum of the probability such that the j’th product vector indicates $`P_j^{^{}}2^{nS(\sigma )}`$ “likely” strings. If Alice and Bob get the j’th product vector, they keep $`P_j^{^{}}2^{nS(\sigma )}`$ strings and discard the others. In terms of information, they get $`\mathrm{ln}P_j^{}`$ bit information. We define $`\mathrm{ln}P_j^{}`$ as distinguishable information (DI) which reflects on the contribution to distinguish the “likely” strings when Alice and Bob get the j’th product vector. If the j’th vector indicates a few of the “likely” strings (or indicates a strings-group), not all the “likely” strings, it presents nonzero DI, $`\mathrm{ln}P_j^{^{}},`$ and makes a contribution to distinguish these “likely” strings. If a vector indicates all the “likely” strings, it presents no DI, which corresponds to inability to distinguish the “likely” strings. Only when the DI gained by measuring some pairs is equal to the information entropy of the $`2^{nS(\rho )}`$ strings, $`nS(\rho ),`$ can these “likely” strings be distinguished. Because all strings have same structure, by the symmetry when $`n\mathrm{},`$ Alice and Bob can get the same DI from each measured pair.

Suppose that Alice and Bob have measured M pairs, we consider a kind of outputs in which $`M_j`$ pairs collapse the j’th basis. The probability that Alice and Bob get one of this kind of outputs is

$`{\displaystyle \underset{j}{}}P_j^{M_j},`$

where $`M=_jM_j.`$ The number of these outputs is

$`{\displaystyle \underset{j}{}}C_{M_{i=0}^{j1}M_i}^{M_j},`$

where $`M_0=0.`$ Each of these outputs results in $`\mathrm{ln}_jP_j^{M_j}`$ bits informations. From the similar statement as the Fact it follows that the “likely” outputs are those in which $`MP_j`$ pairs collapse the j’th vector, and the probability of all the “likely” outputs tends to 1 as $`n\mathrm{}.`$ A “likely” output results in $`\mathrm{ln}_jP_j^{MP_j}`$ bits DI. When DI is equal to the information entropy of n pairs, i.e.,

$$\mathrm{ln}\underset{j}{}P_j^{MP_j}=M\underset{j}{}P_j\mathrm{ln}P_j^{^{}}=nS(\sigma ),$$
(12)
Alice and Bob can distinguish the $`2^{nS(\sigma )}`$ strings, and get a yield

$$E_D^{\prime \prime }(\sigma )=\frac{1}{n}(n\frac{nS(\sigma )}{I_d(\sigma )})E(\sigma )=(1\frac{S(\sigma )}{I_d(\sigma )})E(\sigma ),$$
(13)
where $`I_d(\sigma )=_jP_j\mathrm{ln}P_j^{^{}},`$ is a average DI by measuring a pair. If the maximal average DI is $`I_{d\mathrm{max}}(\sigma ),`$ the yield is

$$E_D^{\prime \prime \prime }(\sigma )=(1\frac{S(\sigma )}{I_{d\mathrm{max}}(\sigma )})E(\sigma ).$$
(14)
The discussion above means that under one by one measurement protocol Alice and Bob should measure $`\frac{nS(\sigma )}{I_{d\mathrm{max}}(\sigma )}`$ pairs at least to get a yield in Eq. (14). By measuring $`\frac{nS(\sigma )}{I_{d\mathrm{max}}(\sigma )}`$ pairs Alice and Bob can get the all “likely” outputs, each of which results in a yield in Eq. (14). So the yield of entanglement in equation (14) is the maximal yield under one by one measurement protocol, and is a lower bound of the distillable entanglement. On the other hand, the above discussion shows that under the one by one measurement protocol Alice and Bob should measure $`\frac{nS(\sigma )}{I_{d\mathrm{max}}(\sigma )}`$ pairs at least to distinguish deterministically the $`2^{nS(\rho )}`$ “likely” strings, the $`2^{nS(\rho )}`$ “likely” strings are distinguishable if and only if the yield $`E_D^{\prime \prime \prime }(\sigma )`$ in Eq. (14) is bigger than or equal to zero, i.e.,

$$I_{d\mathrm{max}}(\sigma )S(\sigma ).$$
(15)
This shows a close link between the locally distinguishability of orthogonal quantum states and the distillation of entanglement. This link is fit to all multi-partite states.

It is well known that there are a few of upper bound of the distillable entanglement, such as the relative entropy of entanglement . Here we present a lower bound of the distillable entanglement as Eq. (14). If the mixed state $`\sigma `$ is a Bell-diagonal state $`\rho ,`$ the maximal DI is not less than 1 as shown in the Ref., i.e.,

$$I_{d\mathrm{max}}(\rho )1.$$
(16)
Given that $`E(\rho )`$ in Eq. (14) is equal to 1, we can get a lower bound of the distillable entanglement of a Bell-diagonal state $`\rho ,`$

$`E_D(\rho )1S(\rho )`$

Suppose that the mixed state $`\sigma `$ is a multiple copies of four Bell states , i.e.,

$`\sigma =\rho ^{(n)}={\displaystyle \frac{1}{4}}{\displaystyle \underset{i=1}{\overset{4}{}}}(|\mathrm{\Phi }_i\mathrm{\Phi }_i|)^n,`$

where $`|\mathrm{\Phi }_{1,2}=|\mathrm{\Phi }^\pm ;|\mathrm{\Phi }_{3,4}=|\mathrm{\Psi }^\pm .`$ Because a copy of four Bell states provides at least 1 bit DI, the following inequality should hold

$$I_{d\mathrm{max}}(\rho ^{(n)})n.$$
(17)
Given that $`E(\rho ^{(n)})`$ in Eq. (14) is equal to $`n`$, and $`S(\rho ^{(n)})=2`$, we can get a lower bound of the distillable entanglement of a Bell-diagonal state $`\rho ^{(n)},`$

$$E_D(\rho ^{(n)})n2.$$
(18)
On the other hand, the relative entropy of entanglement of $`\rho ^{(n)}`$ is equal to $`n2,`$ as shown in the Ref. , so we follow that $`E_D(\rho ^{(n)})=n2.`$

The example above shows that the Eq. (14) may be useful to calculate the distillable entanglement or the lower bound of the distillable entanglement. But the novelty of the Eq. (14) is to show the close relation among the distillation of entanglement, the local distinguishability of orthogonal quantum states and the information entropy.

Now we would like to discuss the more general protocol briefly. To distinguish the $`2^{nS(\rho )}`$ “likely” strings, Alice and Bob should do rounds of measurements and classical communication. The effect of these measurements and classical communication can be represented as a set of operators $`\{A_iB_i\}`$. If the output is $`i`$ Alice and Bob know they have got the $`i^{}th`$ string with certainty, i.e.,

$`A_iB_i|string_i`$ $`=`$ $`|string_i^{};`$ (19)
$`A_iB_i|string_j`$ $`=`$ $`0,\text{ for }ij,`$ (20)
where $`|string_i`$ is the state of $`i^{}th`$ “likely” string; $`|string_i^{}`$ is the state after $`A_iB_i`$ acts on the $`|string_i`$. If the state $`|string_i^{}s`$ is an entangled state Alice and Bob get a yield of entanglement, so the operators $`\{A_iB_i\}`$ also work for the distillation of entanglement. On the other hand, if $`\sigma `$ is distillable, as shown in equation (9) there must be elements $`A_iB_i`$ such that as $`n\mathrm{},A_i^+B_i^+\sigma ^nA_iB_i|\mathrm{\Psi }_i\mathrm{\Psi }_i|.`$ Each operator $`A_iB_i`$ projects out the pure entangled state $`|\mathrm{\Psi }_i.`$ If $`|\mathrm{\Psi }_i`$ belongs to only a string, the operations $`\{A_iB_i\}`$ for the distillation of entanglement also work for the local distinguishability of the “likely” strings.

To discuss the generalization of the E.q (14) to more general cases, we should consider two questions: 1. Whether a general measure for the distillation of entanglement can be carried out by many one by one measurements or not; 2. It is possible for Alice and Bob to distill a pure entangled state $`|\mathrm{\Psi }_i`$ from the $`2^{nS(\rho )}`$ strings but not to distinguish each string, so we should revise the E.q (14). How to revise it? Although the two questions are still open questions, we believe there are some states the distillable entanglement of these states can be gained from the E.q (14).

In summary, the transformation of information in the distillation of entanglement and the locally distinguishability of orthogonal quantum states plays an important role. In terms of information one can get a general link between the distillation of entanglement and the distinguishability of orthogonal quantum states. This link may be useful to calculate distillable entanglement or get a lower bound of distillable entanglement, and understand the essence of entanglement .


text:
# Coulomb Correlations and Magnetic Anisotropy in ordered 𝐿1₀ CoPt and FePt alloys

## Abstract

We present results of the magneto-crystalline anisotropy energy (MAE) calculations for chemically ordered $`L1_0`$ CoPt and FePt alloys taking into account the effects of strong electronic correlations and spin-orbit coupling. The local spin density + Hubbard U approximation (LSDA+U) is shown to provide a consistent picture of the magnetic ground state properties when intra-atomic Coulomb correlations are included for both 3$`d`$ and 5$`d`$ elements. Our results demonstrate significant and complex contribution of correlation effects to large MAE of these material.

Recent progress in fabrication and characterization of the magnetic nano-particles and thin films based on the ordered $`L1_0`$ CoPt and FePt alloys renewed interest in understanding the mechanisms contributing to the large magneto-crystalline anisotropy of these materials. While the earlier studies were primarily motivated by permanent magnet applications, current research efforts are focused on the use of CoPt and FePt alloys for the high density magnetic recording. The large and controllable magnetic anisotropy energy (MAE) is then a crucial property to overcome a superparamagnetic limit weller\_para .

The chemically ordered $`L1_0`$ phase of FePt has large uniaxial MAE ($`6.610^7erg/cc`$) which is almost by two orders of magnitude higher than their disordered fcc phase (a dramatic MAE increase with chemical ordering is also typical for other alloys of this kind: CoPt and FePd). The cubic symmetry is broken in $`L1_0`$ phase by (i) stacking of alternate planes of 3$`d`$ element (Fe or Co) and Pt along  direction; (ii) by tetragonal distortion due to 3$`d`$ and 5$`d`$ atomic size mismatch. For the tetragonal crystal with uniaxial symmetry, the MAE depends on polar $`\theta `$ magnetization angle chikazumi  as,

$`E=K_1\mathrm{sin}^2\theta +K_2\mathrm{sin}^4\theta +\text{}`$ (1)
where $`K_1`$ and $`K_2`$ are the anisotropy constants. The series Eq.(1) is rapidly converging and $`K_1`$ $`>>`$ $`K_2`$ for CoPt and FePt $`L1_0`$ alloys ermakov ; ivanov . The MAE is then computed as the total energy difference when magnetization is oriented along  and  crystal axes (MAE = $`E[110]E[001]`$).

A significant amount of work has been done to calculate this energy difference from first principles, employing the local spin density approximation (LSDA). For the case of CoPt alloy, the fully relativistic Korringa-Kohn-Rostoker (KKR) method yields the MAE of 0.058 meV/f.u. which is very different from results of linear muffin-tin orbitals method (LMTO) calculations in atomic-sphere-approximation (ASA): 2.29 meV sov , 1.5 meV sakuma , 2 meV daalderop , the augmented-spherical-wave (ASW) result of 0.97 meV oppenier , and full-potential LMTO (FLMTO) calculation results of 1.05 meV ravindran  and 2.2 meV galanakis . As can be seen, there is an apparent and significant scatter of the theoretical results, while the experimental measurements are known to be quite accurate and consistent yielding the MAE of 1 meV ermakov . The situation is similar for the case of FePt alloy: the LMTO-ASA calculations yield 3.4 meV sov , 2.8 meV sakuma , 3.5 meV daalderop , ASW yields oppenier  2.75 meV, and FLMTO 3.9 meV galanakis  and 2.7 meV ravindran , and none of these calculations reproduce the experimental MAE of 1.3 $``$ 1.4 meV for the bulk ivanov , and 1 $``$ 1.2 meV for the films film  (when extrapolated to T=0 zeroext ).

The accurate ab-initio calculation of the MAE in itinerant ferromagnet is a very difficult task due to its notorious sensitivity to numerical details Trygg . More importantly, the LSDA (or generalized gradient approximation (GGA)) which is conventionally used in the first-principles theory, lacks proper orbital polarization due to Coulomb correlation effects igor . In this paper, we wish (i) to clarify the ability of the LSDA theory to reproduce the experimental MAE for CoPt and FePt alloys, when highly accurate full-potential relativistic linearized augmented plane wave method (FP-LAPW) is used for the total energy MAE calculations; (ii) to go beyond LSDA and to investigate the role of electron correlations. We account for the on-site Coulomb correlation effects by using the LSDA+U approach LDAU  and to show that correlations should be included for both “magnetic” (Fe and Co) and “non-magnetic” (Pt) sites to describe consistently the magnetic ground state properties, such as the MAE and spin and orbital magnetic moments. For the first time, we quantitatively demonstrate a significant and complex character of the intra-atomic Coulomb repulsion contribution to the MAE of itinerant ferromagnet with strongly magnetic 3$`d`$ and non-magnetic 5$`d`$-elements.

We start with the conventional LSDA band theoretical method together with the relativistic FP-LAPW method rlapw  and apply them to perform total energy electronic and magnetic structure calculations for the magnetization fixed along each of  and  axes, respectively and the MAE. The special $`k`$-points method is used for Brillouin Zone integration with the Gaussian smearing of 1 mRy for $`k`$-points weighting Trygg . For convergence of the total energy differences within desired accuracy (better than a few $`\mu eV`$), about 11000 $`k`$-points are used (the MAE as a function of $`k`$-points number is calculated to be very similar to the results of Ref. ravindran ). The experimental values for the lattice parameters ($`a`$ = 7.19 a.u., $`c`$ = 7.01 a.u. for CoPt, and $`a`$ = 7.30 a.u., $`c`$ = 7.15 a.u. for FePt) are used ravindran .

The calculated MAE is shown in Table I. in comparison with recent total energy calculations and experimental results. The present FP-LAPW results are in very good quantitative agreement with ASW results of Oppeneer oppenier  and FLMTO results of Ravindran ravindran  and disagree substantially with FLMTO results of Galanakis galanakis  for the reason which is unclear to us. For CoPt alloy the MAE is calculated in a very good agreement with experimental data, while for FePt our LSDA results (together with those of Refs. oppenier ; ravindran ) overestimate value of MAE by a factor of two.

Very recently, the electron-electron interaction was shown to play an important role for the MAE in itinerant $`d`$ savrasov  and $`f`$-electron sasha  magnetic materials. Here, we use the LSDA+U method combined with relativistic FP-LAPW basis sasha ; SLP  to account for the intra-site Coulomb repulsion $`U`$. Minimization of the LSDA+U total energy functional with SOC treated self-consistently rlapw  generates not only the ground state energy but also one-electron energies and states providing the orbital contribution to the magnetic moment. The basic difference of LSDA+U calculations from the LSDA is its explicit dependence on on-site spin and orbitally resolved occupation matrices. The LSDA+U creates in addition to spin-only dependent LSDA potential, the spin and orbitally dependent on-site “$`+U`$” potential which produces the orbital polarization scf . Since the LSDA+U method is rarely applied to metals, the appropriate values of intra-atomic repulsion $`U`$ for Fe, Co and Pt atoms in metals are not known precisely as they are strongly affected by the metallic screening. Here we choose $`U_{3d}`$ from the range of 1-2 eV, and $`U_{5d}`$ from the range of 0-1 eV (according to the experimental values for pure metals steiner ) in order to reproduce experimental values of the MAE. For the exchange $`J`$ we use the values of $`J_{Co}=0.911\text{eV},J_{Fe}=0.844\text{eV},J_{Pt}=0.544\text{eV}`$ which are obtained as a result of constrained LSDA calculations SDA , and are close to their atomic values.

First, we discuss the FePt alloy. The MAE as a function of $`U_{Fe}`$ is shown in Fig. 1(a). When $`U`$ is included on Fe-site only and varied in the interval of 1-2 eV, the MAE is decreasing from its LSDA value. The experimental value of the MAE can not be reached without unreasonable increase of $`U`$. Further meaningful reduction of the MAE can be achieved by including $`U`$ on the Pt-site (see, Fig. 1(a)) and for the value of $`U_{Pt}`$ around 0.544 eV ($`=J_{Pt}`$) the MAE observed for the bulk FePt can be reproduced. We note that the correct value of the MAE can be obtained in the region of $`U_{Fe}`$ $``$ 1.5-1.6 eV, $`U_{Pt}`$ $``$ 0.5-0.6 eV.

We choose the {$`U_{Fe}`$ = 1.516 eV, $`U_{Pt}`$ = 0.544 eV} as a representative material specific parameters set to analyze the spin and orbital ground state properties. The calculated spin $`M_s`$, orbital $`M_l`$ and total magnetic moments for the magnetization directed along  axis are shown in Table II. The LSDA+U agrees with observed total magnetization/f.u. $`M^{tot}`$, yields a slight increase of $`M_s^{Fe}`$ from its LSDA value of 2.88 $`\mu _B`$ and substantially increases the $`M_l^{Fe}`$ from 0.0657 $`\mu _B`$. The change of $`M_s`$ and $`M_l`$ of Pt-site is very small as compared with LSDA. The effect of $`U`$ on the $`M_l`$ is seen to be similar to the “orbital polarization correction” of Brooks et al. (LSDA+OP) ravindran  (see, Table II). This ad-hoc LSDA+OP correction is known to improve the $`M_l`$ in a number of $`d`$\- and $`f`$-electron compounds, but it does not reproduce the MAE for FePt alloy.

We now describe CoPt alloy. The MAE as a function of $`U_{Co}`$ is shown in Fig. 1(b). When $`U`$ is included on Co-site only and varied in the interval of 1-2 eV, the MAE increases from its LSDA value and deviates from the experiment. As in the case of FePt alloy, we need to include $`U`$ on the Pt-site. The increase of $`U_{Pt}`$ yields the decrease of the MAE and its correct value is found in the region of {$`U_{Co}`$ $``$ 1.4-1.7 eV, $`U_{Pt}`$ $``$ 0.3-0.6 eV}. We choose the set {$`U_{Co}`$ = 1.698 eV, $`U_{Pt}`$ = 0.544 eV} as a representative (note, that we use the same value of $`U_{Pt}`$ as for the FePt alloy, indicating its transferability). The calculated ground state $`M_s`$, $`M_l`$ and $`M^{tot}`$ for the magnetization directed along  axis are shown in Table II. The $`M^{tot}`$ is calculated in a good quantitative agreement with results of LSDA+OP and experimental data daalderop . There is only small increase in $`M_s^{Co}`$ from LSDA value of 1.81 $`\mu _B`$ while the $`M_l^{Co}`$ is substantially enhanced from its LSDA value of 0.093 $`\mu _B`$ (Table II). The change of $`M_s`$ and $`M_l`$ for Pt-site is very small. The $`M_l^{Co}`$ increase in LSDA+U calculations is substantially more pronounced than obtained in LSDA+OP approximation ravindran .

Recently, the element-specific $`M_s`$ and $`M_l`$ for CoPt were measured by Grange et al. using the X-ray Magnetic Circular Dichroism (XMCD) grange . The LSDA+U calculated values for $`M_s`$ and $`M_l`$ for the Co-site are in a good quantitative agreement with XMCD results XMCD . For the Pt-site, the agreement is not as good. Probably it is caused by the use of the atomic-like sum rules to extract $`M_s`$ and $`M_l`$ from XMCD spectra. This procedure is not reliable for Pt due to substantially itinerant character of Pt 5d-electrons. The LSDA+U calculations reproduce consistently the MAE, total, spin and orbital ground state magnetic moments for CoPt alloy (Table II). Both LSDA and LSDA+OP are only partially successful: LSDA yields correct value of MAE but fails for $`M_l^{Co}`$ and LSDA+OP improves somewhat $`M_l`$ but does not reproduce the MAE.

To evaluate further the consistency of the LDSA+U results, we performed the LSDA+U calculations for the elemental $`3d`$-ferromagnet bcc-Fe and hcp-Co with the same values of the $`U_{3d}`$ and $`J_{3d}`$ as for Fe- and Co-atoms in FePt and CoPt alloys (see, Table II). It is seen that without any further adjustments of parameters the LSDA+U provides very reasonable results for the orbital magnetization in elemental $`3d`$ ferromagnet. These results demonstrate that the on-site Coulomb interaction parameters $`U_{3d}`$ are well transferable in the transitional $`d`$-metal systems.

As for the choice of the Coulomb-$`U`$ for Pt, the challenge lies in correcting the LSDA orbital polarization without harming the exchange splitting which is expected to be well accounted in the LSDA. The choice of $`U_{Pt}=`$0.5-0.6 eV looks then quite reasonable. Indeed, for the Pt-5$`d`$ states having almost equal on-site occupations, the choice of $`U_{Pt}J_{Pt}`$ corresponds to an effective Stoner exchange $`I_{LSDA+U}I_{LSDA}`$ Mazin  preserving the LSDA spin polarization. This allows to ensure that the LSDA+U correction contributes entirely to the orbital polarization. The LSDA+U method, while proposed to deal with the problems specific for the localized states, in fact is not limited by this case. This method can be used as soon as on-site Coulomb correlation in the form of the Hubbard model is physically meaningful. The above comparison with available experimental data for the MAE and spin/orbital magnetic moments, and physically reasonable choice of parameters justify the use of on-site LSDA+U correction LDAU  for the Pt-5$`d`$ states as the way to correct on-site orbital polarization.

We now discuss the relation between the MAE and the anisotropy of the orbital magnetic moment $`\mathrm{\Delta }M_l(=M_l[110]M_l[001])`$. Bruno PB  showed that in the limit of strong exchange splitting $`\mathrm{\Delta }_{ex}`$ $`>>`$ SOC, the MAE is proportional to $`\mathrm{\Delta }M_l`$. This model predicts the positive MAE of 0.2 meV for CoPt and negative MAE of -2.1 meV for FePt, in disagreement with the total energy calculations and experiment (Table II).

A more general form for MAE was given in Ref. VDL :

$$\text{MAE}\frac{\xi }{4}\mathrm{\Delta }(M_l^{}M_l^{})+\mathrm{\Delta }E_T[\text{-“spin-flip”}]$$
(2)
where $`\xi `$ is the SOC constant. The 1st term ($`\mathrm{\Delta }E_L`$) is the $`;`$-spins contribution due to the orbital moment $`\stackrel{}{L}`$, and the 2nd term couples the $``$-spins and is related to the spin magnetic dipole moment $`\stackrel{}{T}`$. In the limit of SOC $`<<`$ $`\mathrm{\Delta }_{ex}`$, the $`\mathrm{\Delta }E_T3\xi ^2/\mathrm{\Delta }_{ex}[\mathrm{\Delta }Q_{zz}]`$ is proportional to the difference of quadrupole moments $`Q_{zz}`$ for $`z=[110],[001]`$. Note, that this $`\mathrm{\Delta }E_T`$ form is valid for Fe and Co since their SOC (0.07-0.08 eV) $`<<`$ $`\mathrm{\Delta }_{ex}`$ (3-4 eV) and can not be used for Pt which has the SOC (0.6 eV) $`>`$ $`\mathrm{\Delta }_{ex}`$ (0.2 eV) SDKW .

The Eq.(2) gives for the CoPt alloy $`\mathrm{\Delta }E_L^{Co}`$=1.4 meV, $`\mathrm{\Delta }E_T^{Co}`$=-0.7 meV and $`\mathrm{\Delta }E_L^{Pt}`$=1.9 meV, and for FePt alloy, $`\mathrm{\Delta }E_L^{Fe}`$=-0.1 meV, $`\mathrm{\Delta }E_T^{Fe}`$=1.0 meV, and $`\mathrm{\Delta }E_L^{Pt}`$=1.2 meV. Here, large $`\mathrm{\Delta }E_T^{Fe,Co}`$ contributions to the MAE naturally originate from the difference in the inter-plane $`\{xz,yz\}\mathrm{\hspace{0.33em}3}d5d`$ and in-plane $`\{xy\}\mathrm{\hspace{0.33em}3}d3d`$ hybridization. Without $`\mathrm{\Delta }E_T^{Pt}`$ contribution, the total MAE of 2.7 meV (CoPt) and 2.1 meV (FePt) can be estimated, exceeding substantially the experimental values (cf., Table II). We can only roughly estimate that $`\mathrm{\Delta }E_T^{Pt}\mathrm{\Delta }Q_{zz}(=\text{0.12 (CoPt),0.09 (FePt)}`$ provides additional negative MAE contributions which are expected to reduce a total MAE towards the experimental data. Thus, due to the strong Pt-SOC, neither of commonly used MAE parameterizations PB ; VDL  based on SOC-perturbation theory expansions is valid on the quantitative and do not provide a substitute for the total energy MAE calculations.

Still, it is of interest to apply the Eq. (2) to analyze qualitatively the origin of MAE dependence on $`U`$ shown in Fig.1. This analysis shows that LSDA+U MAE vs $`U`$ dependence is qualitatively consistent with the Eq.(2), and the change in $`\mathrm{\Delta }E_L^{Pt}\mathrm{\Delta }(M_l^{}M_l^{})^{Pt}`$ contributes substantially to the MAE variations with the $`U`$. In particular, we find the “coupling” between $`U_{3d}`$ and $`\mathrm{\Delta }E_L^{Pt}`$ which originates from strong $`3d5d`$ hybridization, so that tiny $`U_{3d}`$-induced changes in Pt-$`\mathrm{\Delta }(M_l^{}M_l^{})`$ produce substantial MAE change due to the strong Pt-SOC. It also explains surprisingly strong MAE dependence on $`U_{Pt}`$ (cf., Fig.1), as a variation of $`U_{Pt}`$ causes tiny Pt-$`\mathrm{\Delta }(M_l^{}M_l^{})`$ change ($`10^3`$ $`\mu _B`$) which in turn changes the MAE substantially due to the strong Pt-SOC.

To summarize, accounting for on-site Coulomb correlations beyond what is included in LSDA, and using the LSDA+U method in a very general implementation including SOC we have provided a microscopic theory of the ground state magnetic properties in $`L1_0`$ FePt and CoPt alloys. It is shown by comparison with the experiment that LSDA+U method is capable of describing quantitatively the MAE and orbital magnetization in these alloys with physically reasonable choice of Coulomb-$`U`$ parameters. Using the SOC-perturbation theory model we provide interpretation of our numerical results. These results are believed to be important for quantitative microscopic understanding of the large MAE in these material, and will assist in the development of the next generation magnetic recording devices operating above $`Tbit/in^2`$ recording densities.

We are grateful to D. Weller, V. Drchal and P. Oppeneer for helpful comments and useful discussion.