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Fermion mixing in quasifree states

K.C. Hannabuss and D.C. Latimer

Mathematical Institute, 24-29, St Giles’, Oxford OX1 3LB

Abstract Quantum field theoretic treatments of fermion oscillations are typically restricted to calculations in Fock space. In this letter we extend the oscillation formulae to include more general quasi-free states, and also consider the case when the mixing is not unitary.

1. Introduction

The theoretical underpinning for fermion oscillations was developed decades ago , but only recently have terrestrial and solar neutrino experiments begun to substantiate this work , and experimental evidence for oscillations has led to renewed interest in the theory. Current quantum field theoretic treatments of the fermion oscillation phenomena \[1,2,7-18,21\] have brought about modifications to the oscillation formula developed in , adding terms depending on the sum of energies rather than their difference. Although these new results are based on calculations made in fermion Fock space, they rely on modifications suggested by physical considerations. In this paper we generalise the oscillation formula to general quasifree states, and show that the additional terms occur naturally in that setting. Our result contains the known formula for Fock states as a special case, but also includes other physical scenarios such as the thermal (KMS) state, or situations in which polarisation of the vaccum has occurred. The oscillation formula for the thermal state could be a better approximation for fermions at nonzero temperature such as solar neutrinos. At the end of the paper we shall also consider the case when the mixing operator is not unitary and show that it leads to similar effects.

From a mathematical point of view the main obstacle to such calculations lies in the fact that we wish to calculate the oscillatory behaviour of correlations between projections onto flavour states (such as the $`\nu _e`$ and $`\nu _\mu `$ states) at different times, but the dynamical behaviour is simplest in states with definite masses. These are distinct from the states of definite flavour to which they are related by a non-trivial mixing transformation.

The fermionic anticommutation relations (CAR) can be written in terms of smeared creation operators

$$c(w)=w(x)a^{}(x)𝑑x$$

(smeared with test functions $`w,z`$ in the complex inner product space of wave functions on $`𝐑^3`$ with values in the product of Dirac spinors $`𝒱`$ and an $`N`$-dimensional space $`V`$ describing the various flavour states) as

$$[c(w)^{},c(z)]_+=w,z,[c(w),c(z)]_+=0.$$

It is well-known  that the (abstract) algebra defined by these relations has many inequivalent representations by operators in Hilbert space, and the study of the interrelations between a selection of these forms the main focus of this paper. We shall mainly be concerned with quasi-free representations of the CAR algebra which generalise the standard Fock and Dirac-Fock representations. (The Fock representations themselves have been studied, for example, in .) Quasi-free representations are those in which the Wick determinant formula expresses the $`n`$-point correlation functions in terms of the 2-point correlation functions just as in Fock space. As well as appearing for thermal states of systems, quasi-free states often arise in situations where the vacuum is polarised, and so allow us to treat more complicated field-theoretic effects whilst avoiding the detailed models. A well-known technique of Powers and Størmer  and Araki  tells us how to construct any quasi-free representation of $`\mathrm{CAR}(W)`$ as the composition of an injection of $`W`$ into $`WW`$ with a Fock representation of $`\mathrm{CAR}(WW)`$, and so we shall concentrate on Fock representations.

2. The one particle space

To establish notation we first recall that for Dirac particles the elements of $`W=W_m`$ can be thought of as the initial data for the Dirac equation

$$i\mathrm{}\frac{w}{t}=H_Dw$$

where the Dirac Hamiltonian $`H_D`$ is given in terms of momentum operators $`𝐏`$ by

$$H_D=c(\text{}𝐏+\beta Mc)$$

with $`\text{}=(\alpha _1,\alpha _2,\alpha _3)`$ and $`\beta `$ satisfying the Clifford algebra relations

$$\alpha _j\beta +\beta \alpha _j=0,\beta ^2=1,\alpha _j\alpha _k+\alpha _k\alpha _j=2\delta _{jk},j,k=1,2,3,$$

and $`M`$ a positive operator on $`V`$ with eigenvalues the masses $`m_1,m_2,\mathrm{},m_n`$. (In what follows, we shall omit the tensor produt and write $`\beta M`$ for $`\beta M`$, etc.)

Choosing a basis in which the mass matrix $`M`$ is diagonal, we refer to the solutions of the Dirac eqaution as mass eigenstates. We define

$$P_\pm =\frac{1}{2}\left(1\pm H_DE^1\right),$$

where $`E`$ is the positive square root of the positive operator $`H_D^2=(|𝐏|^2+M^2c^4)`$. (We shall also use $`E_j`$ for the value when in the eigenstate with mass $`m_j`$.) The $`P_\pm `$ are idempotent, self-adjoint, and $`P_\pm H_D=EP_\pm `$; that is, they are the positive and negative energy projections on $`W`$. They also determine the mass representation of the CAR algebra with creation operators $`c_m`$ and a Dirac-Fock vacuum vector $`\mathrm{\Omega }_m`$ which satisfies the Dirac condition that, for every $`w`$ in $`W`$,

$$c_m(P_+w)^{}\mathrm{\Omega }_m=0=c_m(P_{}w)\mathrm{\Omega }_m.$$

When we study the flavour space $`W_f`$ we work rather with a flavour representation $`c_f`$ in a standard Fock space with a flavour vacuum $`\mathrm{\Omega }_f`$ satisfying $`c_f(w)^{}\mathrm{\Omega }_f=0`$ for all $`wW_f`$.

3. General mixing transformations

In our previous paper we studied what happened when the mass and flavour spaces $`W_m`$ and $`W_f`$ were isomorphic by a unitary mixing transformation $`T`$, but here we shall consider more general situations such as orthogonal mixing transformations, and Powers-Størmer transformations which enable us to realise quasi-free states on Fock spaces. When $`T`$ is unitary the spaces $`W_m`$ and $`W_f`$ can be identified, but, for orthogonal $`T`$, when $`W_m`$ and $`W_f`$ are the same as real spaces but have different complex structure, it is simpler to treat them as distinct.

It will be convenient to consider more generally the case when we have two inner product spaces $`W_j`$ and $`W_k`$ and a map $`T_{jk}:W_kW_j`$ which is orthogonal in the sense that it preserves the real part of the inner product: for all $`w`$, $`zW_k`$,

$$z,w+w,z=T_{jk}z,T_{jk}w+T_{jk}w,T_{jk}z.$$

For any real-linear operator $`T_{jk}`$ on $`W_k`$ we define the complex linear map $`a_{jk}=\frac{1}{2}(T_{jk}J_jT_{jk}J_k)`$ and the antilinear map $`b_{jk}=\frac{1}{2}(T_{jk}+J_jT_{jk}J_k)`$ where $`J_j`$ and $`J_k`$ simply indicate multiplication by $`i`$ on $`W_j`$ and $`W_k`$, respectively. The Fock space creation and annihilation operators $`c_j`$ and $`c_k`$ are linked by

$$c_k(w)=c_j(a_{jk}w)+c_j(b_{jk}w)^{},$$

and

$$c_j(T_{jk}w)+c_j(T_{jk}w)^{}=c_j(a_{jk}w)+c_j(b_{jk}w)^{}+c_j(a_{jk}w)^{}+c_j(b_{jk}w),$$

for all $`wW_k`$, where $`a_{jk}`$ and $`b_{jk}`$ are the Bogoliubov maps just defined. To be consistent with the anticommutation relations in both $`W_j`$ and $`W_k`$ we have the orthogonality relations

$$a_{jk}^{}a_{jk}+b_{jk}^{}b_{jk}=1=a_{jk}a_{jk}^{}+b_{jk}b_{jk}^{},a_{jk}^{}b_{jk}+b_{jk}^{}a_{jk}=0=a_{jk}b_{jk}^{}+b_{jk}a_{jk}^{}.$$

These are just the conditions that $`T`$ be orthogonal. Since these transformations mix creation and annihilation operators it is expedient to introduce a more succinct notation. We combine creators and annihilators in the row vector $`\stackrel{~}{c}_j=\left(\begin{array}{cc}c_j& c_j^{}\end{array}\right)`$, and introduce

$$\mathrm{\Lambda }_{jk}=\left(\begin{array}{cc}a_{jk}& b_{jk}\\ b_{jk}& a_{jk}\end{array}\right),$$

to obtain

$$\stackrel{~}{c}_k(\stackrel{~}{w})=\stackrel{~}{c}_j(\mathrm{\Lambda }_{jk}\stackrel{~}{w}),\mathrm{for}\stackrel{~}{w}=\left(\begin{array}{c}w_1\\ w_2\end{array}\right).$$

One advantage of dealing with the general situation is that there is an obvious composition law

$$\mathrm{\Lambda }_{jl}=\mathrm{\Lambda }_{jk}\mathrm{\Lambda }_{kl},$$

obtained by writing the relationship between creation operators on $`W_j`$ and $`W_l`$ directly and through the intermediate space $`W_k`$. The orthogonality properties of the Bogoliubov maps can also be interpreted as telling us that $`a_{jk}=a_{kj}^{}`$, and $`b_{jk}=b_{kj}^{}`$, or

$$\mathrm{\Lambda }_{jk}=\mathrm{\Lambda }_{kj}^{}.$$

(This is closely related to Araki’s self-dual construction .)

Instead of the vacuum states described above we shall use a more general quasi-free state $`\omega `$ for the CAR algebra. As noted above, this is determined by the two-point correlation functions which define a complex linear operator $`R`$ and a conjugate linear operator $`S`$ by

$$\begin{array}{cc}\hfill \omega [c(w)^{}c(z)]& =w,Rz\hfill \\ \hfill \omega [c(w)c(z)]& =Sw,z\hfill \end{array}$$

where $`R=R^{}`$, $`0R1`$, and $`S=S^{}`$, . We note that if $`K=i(2R2S1)`$ defines a complex structure on $`W`$, that is $`K^2=1`$, then the state $`\omega `$ is a Fock state for some choice of complex structure.

The GNS construction guarantees the existence of a representation $`\pi :\mathrm{CAR}(W)`$ containing a cyclic vector $`\mathrm{\Omega }`$ such that $`\omega (b)=\mathrm{\Omega },\pi (b)\mathrm{\Omega }`$ for any $`b\mathrm{CAR}(W)`$. The representation $`\pi `$ over $``$ can be expressed in terms of a Dirac–Fock representation of $`\mathrm{CAR}(W_+W_{})`$, where $`W_+`$ and $`W_{}`$ are both isomorphic to $`W`$. The representation in question takes $`(w_+,w_{})W_+W_{}`$ to $`c_+(w_+)+c_{}(w_{})`$ and the $`w_+`$ with a Dirac type vacuum $`\mathrm{\Omega }`$ which is killed by the annihilators $`c_+(w_+)^{}`$, and the creators $`c_{}(w_{})`$. This means that

$$c_+(w)\mathrm{\Omega },c_+(z)\mathrm{\Omega }=w,z,c_{}(w)^{}\mathrm{\Omega },c_{}(z)^{}\mathrm{\Omega }=z,w,$$

and all other two-point correlation functions vanish. Suppressing the representation map, and writing $`c=\pi c`$, the required representation of $`\mathrm{CAR}(W)`$ is given by

$$c(w)=\frac{1}{\sqrt{2}}\left(c_+(a_+w)+c_+(b_+w)^{}+c_{}(a_{}w)+c_{}(b_{}w)^{}\right)$$

where $`a_\pm `$ are linear and $`b_\pm `$ are antilinear and satisfy the orthogonality relations $`a_\pm ^{}a_\pm +b_\pm ^{}b_\pm =1`$, $`a_\pm ^{}b_\pm +b_\pm ^{}a_\pm =0`$. (It is easy to check that this does provide a representation of $`\mathrm{CAR}(W)`$.)

When $`W=W_j`$ we shall write $`a_{\pm j}`$ and $`b_{\pm j}`$ for the Bogoliubov maps to give

$$c_j(w)=\frac{1}{\sqrt{2}}\left(c_+(a_{+j}w)+c_+(b_{+j}w)^{}+c_{}(a_jw)+c_{}(b_jw)^{}\right).$$

We adopt the summation convention that when an index $`s`$ can range over different values $`\{+,\}`$ and is repeated (as in expressions such as $`c_s(a_{sj}w)`$ or $`c_j(a_{js}a_{sk}w)`$) one sums over all its values and divides by $`\sqrt{2}`$. Then the above expression can be abbreviated to $`\stackrel{~}{c}_j(\stackrel{~}{w})=\stackrel{~}{c}_s(\mathrm{\Lambda }_{sj}\stackrel{~}{w})`$, and it is easy to see that our earlier rules for compositions apply. Thus a state which gives a quasi-free representation for the label $`j`$ will also do so for the label $`k`$.

With this notation we have $`\stackrel{~}{c}_j(w)=\stackrel{~}{c}_s(\mathrm{\Lambda }_{sj}w)`$. When applied to $`\mathrm{\Omega }`$, only certain of the components are non-zero. For instance,

$$c_j(w)\mathrm{\Omega }=\frac{1}{\sqrt{2}}\left(c_+(a_{+j}w)+c_+(b_{+j}w)^{}+c_{}(a_jw)+c_{}(b_jw)^{}\right)\mathrm{\Omega }=\frac{1}{\sqrt{2}}\left(c_+(a_{+j}w)+c_{}(b_jw)^{}\right)\mathrm{\Omega },$$

and, similarly,

$$c_j(w)^{}\mathrm{\Omega }=\frac{1}{\sqrt{2}}\left(c_+(b_{+j}w)+c_{}(a_jw)^{}\right)\mathrm{\Omega }.$$

Reversing the expansion we obtain

$$c_j(w)\mathrm{\Omega }=\frac{1}{2}\left(c_j((a_{j+}a_{+j}+b_jb_j)w)+c_j((a_jb_j+b_{j+}a_{+j})w)^{}\right)\mathrm{\Omega },$$

and

$$c_j(w)^{}\mathrm{\Omega }=\frac{1}{2}\left(c_j((a_{j+}b_{+j}+b_ja_j)w)+c_j((a_ja_j+b_{j+}b_{+j})w)^{}\right)\mathrm{\Omega },$$

which may be combined as

$$\stackrel{~}{c}_j(\stackrel{~}{w})\mathrm{\Omega }=\stackrel{~}{c}_j(\mathrm{\Lambda }_j^0\stackrel{~}{w})\mathrm{\Omega },\mathrm{where}\mathrm{\Lambda }_j^0=\left(\begin{array}{cc}R& S^{}\\ S& R^{}\end{array}\right),$$

where $`R=\frac{1}{2}(a_{j+}a_{+j}+b_jb_j)`$, $`S=\frac{1}{2}(a_{j+}b_{+j}+b_ja_j)`$, $`S^{}=\frac{1}{2}(a_jb_j+b_{j+}a_{+j})`$ (which the orthogonality relations show is the adjoint of $`S`$), and $`R^{}=\frac{1}{2}(a_ja_j+b_{j+}b_{+j})=1R`$ (by the orthogonality relations). In effect $`\mathrm{\Lambda }_j^0`$ is the projection on $`W_j`$ associated with $`\mathrm{\Omega }`$. We easily calculate that

$$c_j(z)\mathrm{\Omega },c_j(w)\mathrm{\Omega }=c_j(z)\mathrm{\Omega },(c_j(Rw)+c_j(Sw)^{})\mathrm{\Omega }=z,Rw$$

so that $`R`$ is the correlation operator already introduced, and similarly for $`S`$.

Whenever $`U`$ is a unitary transformation of $`W_j`$, there is a unitary map $`\pi _j(U)`$ implementing $`U`$ in the sense that

$$\pi _j(U)c_j(w)\pi _j(U)^1=c_j(Uw),$$

for all $`wW_j`$. Since $`\pi _j(U)`$ is unitary there is a similar relation for the annihilator $`c_j(w)^{}`$ and we combine these as

$$\pi _j(U)\stackrel{~}{c}_j(\stackrel{~}{w})\pi _j(U)^1=\stackrel{~}{c}_j(\stackrel{~}{U}\stackrel{~}{w}),$$

where

$$\stackrel{~}{U}=\left(\begin{array}{cc}U& 0\\ 0& U\end{array}\right).$$

(When $`j`$ refers to flavour this gives a representation of the group of flavour transformations.)

We shall also need the infinitesimal version of this which arises from taking the unitary $`\mathrm{exp}(isP)`$ and differentiating at $`s=0`$ to obtain

$$[\pi _j^{}(P),c_j(w)]=i\frac{d}{ds}\pi _j(e^{isP})c_j(w)\pi _j(e^{isP})^1|_{s=0}=i\frac{d}{ds}c_j(e^{isP}w)|_{s=0}=c_j(Pw).$$

When $`P=1`$, we can regard $`N=\pi _f^{}(1)`$ as the number operator, and when $`P=P^\lambda `$, the projection onto the states of flavour $`\lambda `$, then $`N_\lambda =\pi _f^{}(P^\lambda )`$ counts the number of flavour $`\lambda `$ particles.

For our calculations we need to know the effect of $`\pi _j(U)`$ on $`c_k(w)`$ for different $`j`$ and $`k`$. We therefore note that

$$\begin{array}{cc}\hfill \pi _j(U)\stackrel{~}{c}_k(\stackrel{~}{w})\pi _j(U)^1& =\pi _j(U)\stackrel{~}{c}_j(\mathrm{\Lambda }_{jk}\stackrel{~}{w})\pi _j(U)^1\hfill \\ & =\stackrel{~}{c}_j(\stackrel{~}{U}\mathrm{\Lambda }_{jk}\stackrel{~}{w})\hfill \\ & =\stackrel{~}{c}_k(\mathrm{\Lambda }_{kj}\stackrel{~}{U}\mathrm{\Lambda }_{jk}\stackrel{~}{w})\hfill \\ & =c_k\left((a_{kj}Ua_{jk}+b_{kj}Ub_{jk})w\right)+c_k\left((b_{kj}Ua_{jk}+a_{kj}Ub_{jk})w\right)^{}.\hfill \end{array}$$

It is convenient to introduce the abbreviation $`\stackrel{~}{U}_k=\mathrm{\Lambda }_{kj}\stackrel{~}{U}\mathrm{\Lambda }_{jk}`$, and write

$$\pi _j(U)\stackrel{~}{c}_k(\stackrel{~}{w})\pi _j(U)^1=\stackrel{~}{c}_k(\stackrel{~}{U}_k\stackrel{~}{w}),$$

(it being understood that $`U`$ is an operator on $`W_k`$). We have the explicit formula

$$\stackrel{~}{U}_k=\left(\begin{array}{cc}u_k& v_k\\ v_k& u_k\end{array}\right),$$

with

$$u_k=a_{kj}Ua_{jk}+b_{kj}Ub_{jk},v_k=a_{kj}Ub_{jk}+b_{kj}Ua_{jk}.$$

4. Correlation functions

The correlation functions which we first wish to calculate have the form

$$c_f(z)\mathrm{\Omega },\pi _m(U)^{}\pi _f^{}(P)\pi _m(U)c_f(w)\mathrm{\Omega },$$

where $`P`$ projects onto a flavour state, $`U=\mathrm{exp}(itH_D/\mathrm{})`$ gives the time evolution, and $`\mathrm{\Omega }`$ defines a quasi-free state. This can easily be found by differentiating the more tractable

$$c_f(z)\mathrm{\Omega },\pi _m(U)^{}\pi _f(D)\pi _m(U)c_f(w)\mathrm{\Omega },$$

where $`D=\mathrm{exp}(isP)`$.

Gathering together our various comments we calculate that

$$\begin{array}{cc}\hfill \pi _m(U)^{}\pi _f(D)\pi _m(U)\stackrel{~}{c}_f(\stackrel{~}{w})\mathrm{\Omega }& =\pi _m(U)^{}\pi _f(D)\pi _m(U)\stackrel{~}{c}_f(\mathrm{\Lambda }_f^0\stackrel{~}{w})\mathrm{\Omega }\hfill \\ & =\stackrel{~}{c}_f(\stackrel{~}{U}_f^{}\stackrel{~}{D}\stackrel{~}{U}_f\mathrm{\Lambda }_f^0\stackrel{~}{w})\pi _m(U)^{}\pi _f(D)\pi _m(U)\mathrm{\Omega }.\hfill \end{array}$$

We now differentiate this to get

$$\begin{array}{cc}\hfill i\pi _m(U)^{}\pi _f^{}(P)\pi _m(U)c_f(w)\mathrm{\Omega }& =\stackrel{~}{c}_f(\stackrel{~}{U}_f^{}i\stackrel{~}{P}\stackrel{~}{U}_f\mathrm{\Lambda }_f^0\stackrel{~}{w})\mathrm{\Omega }+i\stackrel{~}{c}_f(\stackrel{~}{U}_f^{}\stackrel{~}{U}_f\mathrm{\Lambda }_f^0\stackrel{~}{w})\pi _m(U)^{}\pi _f^{}(P)\pi _m(U)\mathrm{\Omega }\hfill \\ & =\stackrel{~}{c}_f(\mathrm{\Lambda }_f^0\stackrel{~}{U}_f^{}i\stackrel{~}{P}\stackrel{~}{U}_f\mathrm{\Lambda }_f^0\stackrel{~}{w})\mathrm{\Omega }+i\stackrel{~}{c}_f(\mathrm{\Lambda }_f^0\stackrel{~}{w})\pi _m(U)^{}\pi _f^{}(P)\pi _m(U)\mathrm{\Omega }.\hfill \end{array}$$

Inserting this expression into the inner product, but with $`\stackrel{~}{w}=\left(\begin{array}{c}w\\ 0\end{array}\right)`$, we obtain

$$\begin{array}{cc}\hfill c_f(z)\mathrm{\Omega },\pi _m(U)^{}\pi _f^{}(P)\pi _m(U)\stackrel{~}{c}_f(\stackrel{~}{w})\mathrm{\Omega }& =ic_f(z)\mathrm{\Omega },\stackrel{~}{c}_f(\mathrm{\Lambda }_f^0\stackrel{~}{U}_f^{}i\stackrel{~}{P}\stackrel{~}{U}_f\mathrm{\Lambda }_f^0\stackrel{~}{w})\mathrm{\Omega }\hfill \\ & +c_f(z)\mathrm{\Omega },\stackrel{~}{c}_f(\mathrm{\Lambda }_f^0\stackrel{~}{w})\pi _m(U)^{}\pi _f^{}(P)\pi _m(U)\mathrm{\Omega }.\hfill \end{array}$$

In each inner product we take the creation operators from the right to an adjoint acting on the left. There the factor of $`\mathrm{\Lambda }_f^0`$ ensures that the adjoint annihilates $`\mathrm{\Omega }`$, so that we simply get

$$\begin{array}{cc}\hfill c_f(z)\mathrm{\Omega },\pi _m(U)^{}\pi _f^{}(P)\pi _m(U)\stackrel{~}{c}_f(\stackrel{~}{w})\mathrm{\Omega }& =i[\stackrel{~}{c}_f(\mathrm{\Lambda }_f^0\stackrel{~}{U}_f^{}i\stackrel{~}{P}\stackrel{~}{U}_f\mathrm{\Lambda }_f^0\stackrel{~}{w})^{},c_f(z)]_+\mathrm{\Omega },\mathrm{\Omega }\hfill \\ & +[\stackrel{~}{c}_f(\mathrm{\Lambda }_f^0\stackrel{~}{w})^{},c_f(z)]_+\mathrm{\Omega },\pi _m(U)^{}\pi _f^{}(P)\pi _m(U)\mathrm{\Omega }.\hfill \end{array}$$

The anticommutators can now be written explicitly in terms of inner products. For example, the second gives

$$[\stackrel{~}{c}_f(\mathrm{\Lambda }_f^0\stackrel{~}{w})^{},c_f(z)]_+=[c_f(Rw)^{}+c_f(Sw),c_f(z)]_+=Rw,z.$$

The first requires a more detailed calculation, but we require only the first entry in $`\mathrm{\Lambda }_f^0\stackrel{~}{U}_f^{}i\stackrel{~}{P}\stackrel{~}{U}_f\mathrm{\Lambda }_f^0\stackrel{~}{w}`$:

$$\begin{array}{cc}\hfill \left(\begin{array}{cc}1& 0\end{array}\right)& \left(\begin{array}{cc}R& S^{}\\ S& R^{}\end{array}\right)\left(\begin{array}{cc}u_f^{}& v_f^{}\\ v_f^{}& u_f^{}\end{array}\right)\left(\begin{array}{cc}iP& 0\\ 0& iP\end{array}\right)\left(\begin{array}{cc}u_f& v_f\\ v_f& u_f\end{array}\right)\left(\begin{array}{cc}R& S^{}\\ S& R^{}\end{array}\right)\left(\begin{array}{c}w\\ 0\end{array}\right)\hfill \\ & =\left(\begin{array}{cc}R& S^{}\end{array}\right)\left(\begin{array}{cc}u_f^{}& v_f^{}\\ v_f^{}& u_f^{}\end{array}\right)\left(\begin{array}{cc}iP& 0\\ 0& iP\end{array}\right)\left(\begin{array}{cc}u_f& v_f\\ v_f& u_f\end{array}\right)\left(\begin{array}{c}Rw\\ Sw\end{array}\right).\hfill \end{array}$$

Recalling that $`v`$ is conjugate linear, the product of the three middle matrices can be written as

$$\left(\begin{array}{cc}u_f^{}& v_f^{}\\ v_f^{}& u_f^{}\end{array}\right)\left(\begin{array}{cc}iP& 0\\ 0& iP\end{array}\right)\left(\begin{array}{cc}u_f& v_f\\ v_f& u_f\end{array}\right)=i\left(\begin{array}{cc}F& G\\ G& F\end{array}\right),$$

where

$$F=u_f^{}Pu_fv_f^{}Pv_f,G=u_f^{}Pv_fv_f^{}Pu_f.$$

Using the fact that $`R=R^{}`$ and recalling the conjugate linearity of $`S`$, this enables us to rewrite the first commutator as

$$\left(\begin{array}{cc}R& S^{}\end{array}\right)i\left(\begin{array}{cc}F& G\\ G& F\end{array}\right)\left(\begin{array}{c}Rw\\ Sw\end{array}\right)=i\left(R^{}FR+R^{}GSS^{}GRS^{}FS\right)w.$$

Combining the expressions for the two commutators we obtain

$$z,(R^{}FR+R^{}GSS^{}GRS^{}FS)w+z,Rw\mathrm{\Omega },\pi _m(U)^{}\pi _f^{}(P)\pi _m(U)\mathrm{\Omega }.$$

The physically interesting quantity is the expected number of flavour $`\lambda `$ particles $`N_\lambda (t)_\mu `$, in a state where one flavour $`\mu `$ particle has been created out a time $`t`$ earlier out of the “vacuum” $`\mathrm{\Omega }`$. This can be obtained by taking $`P=P^\lambda `$, $`z=w=P^\mu \varphi _j`$, $`U=V_t=\mathrm{exp}(iH_Dt/\mathrm{})`$ above, and then summing as $`\varphi _j`$ runs over an orthonormal basis of $`W`$, to get (with $`F^\lambda `$ and $`G^\lambda `$ denoting $`F`$ and $`G`$ when we take $`P=P^\lambda `$)

$$\begin{array}{cc}\hfill \underset{j}{}c_f(P^\mu \varphi _j)\mathrm{\Omega },\pi _m(V_t)^{}\pi _f^{}(P)\pi _m(V_t)c_f(P^\mu \varphi _j)\mathrm{\Omega }& =\mathrm{tr}\left[\left(R^{}F^\lambda R+R^{}G^\lambda SS^{}G^\lambda RS^{}F^\lambda S\right)P^\mu \right]\hfill \\ & +\mathrm{tr}\left[RP^\mu \right]\mathrm{\Omega },\pi _m(V_t)^{}\pi _f^{}(P^\lambda )\pi _m(V_t)\mathrm{\Omega }.\hfill \end{array}$$

The last inner product is just the vacuum expectation of $`P^\lambda `$ and should be subtracted (since we are only interested in the enhancement produced by creating a flavour state), and we must also divide by the norm of the state $`\mathrm{tr}[RP^\mu ]`$ to get

$$N_\lambda (t)_\mu =\frac{\mathrm{tr}\left[\left(R^{}F^\lambda R+R^{}G^\lambda SS^{}G^\lambda RS^{}F^\lambda S\right)P^\mu \right]}{\mathrm{tr}\left[RP^\mu \right]}.$$

The expected total flavour number $`N(t)_\mu `$ is obtained by summing over $`\lambda `$, (which means that $`F^\lambda `$ and $`G^\lambda `$ are replaced by $`u_f^{}u_fv_f^{}v_f`$ and $`u_f^{}v_fv_f^{}u_f`$, respectively. The ratio $`N_\lambda (t)_\mu /N(t)_\mu `$ then gives the proportion of flavour $`\lambda `$ particles. In the next two sections we shall look at two special cases of this formula.

During the preparation of this paper an interesting preprint appeared  which investigates the CP violation in three flavour mixing. We note that in our context the transition probability for antiparticles can be calculated by using annihilation in place of creation operators, which leads to replacement of $`R`$ by $`R^{}=1R`$ and of $`S`$ by $`S^{}=S`$, to give

$$N_{\overline{\lambda }}(t)_{\overline{\mu }}=\frac{\mathrm{tr}\left[\left((1R)^{}F^\lambda (1R)(1R)^{}G^\lambda S+S^{}G^\lambda (1R)S^{}F^\lambda S\right)P^\mu \right]}{\mathrm{tr}\left[R^{}P^\mu \right]}.$$

5. Unitary mixing in quasi-free states

The first case which we shall consider is for a unitary mixing matrix but in a quasi-free state. When the mixing transformation is given by a unitary operator $`T`$, we have $`u_f=TUT^{}`$ and $`v_f=0`$, so that $`G^\lambda =0`$ and $`F^\lambda =TV_t^{}T^{}P^\lambda TV_tT^{}`$. The expression then simplifies to

$$N_\lambda (t)_\mu =\frac{\mathrm{tr}\left[\left(R^{}TV_t^{}T^{}P^\lambda TV_tT^{}RS^{}TV_t^{}T^{}P^\lambda TV_tT^{}S\right)P^\mu \right]}{\mathrm{tr}\left[RP^\mu \right]}.$$

(This formula can easily be checked in the case of a thermal state $`\omega _\beta `$ at absolute temperature $`(k\beta )^1`$, where $`k`$ is Boltzmann’s constant (see the Appendix), and gives the known values $`R=\left(1+e^{\beta H_D}\right)^1`$ and $`S=0`$, in agreement with our general formula.)

We note that summation over $`\lambda `$ gives

$$N(t)_\mu =\frac{\mathrm{tr}\left[\left(R^{}TV_t^{}T^{}TV_tT^{}RS^{}TV_t^{}T^{}TV_tT^{}S\right)P^\mu \right]}{\mathrm{tr}[RP^\mu ]}=\frac{\mathrm{tr}[(R^{}RS^{}S)P^\mu ]}{\mathrm{tr}[RP^\mu ]},$$

which is, as one would hope, independent of time

In fact for states invariant under global U(1) transformations of $`W`$, we always have $`S=0`$ , and then

$$N_\lambda (t)_\mu =\frac{\mathrm{tr}[R^{}TV_t^{}T^{}P^\lambda TV_tT^{}RP^\mu ]}{\mathrm{tr}[RP^\mu ]}.$$

To achieve a more explicit formula we take $`R=T\rho (H_D)T^{}`$ to be a function of the Hamiltonian, where $`\rho (x)`$ is a real function of the real variable $`x`$, defined everywhere except, perhaps, zero. Both the Dirac and KMS states satisfy this restriction. This gives

$$N_\lambda (t)_\mu =\frac{\mathrm{tr}[T\rho (H_D)V_t^{}T^{}P^\lambda TV_t\rho (H_D)T^{}P^\mu ]}{\mathrm{tr}[T\rho T^{}P^\mu ]}=\frac{\mathrm{tr}[\rho (H_D)V_t^{}T^{}P^\lambda TV_t\rho (H_D)T^{}P^\mu T]}{\mathrm{tr}[\rho T^{}P^\mu T]}.$$

Performing some preliminary calculations, we have

$$\begin{array}{cc}\hfill \rho (H_D)V_t^{}& =\rho (H_D)e^{iH_Dt/\mathrm{}}(P_++P_{})\hfill \\ & =\rho (E)e^{iEt/\mathrm{}}P_++\rho (E)e^{iEt/\mathrm{}}P_{}\hfill \\ & =\frac{1}{2}\left[\rho (E)e^{iEt/\mathrm{}}+\rho (E)e^{iEt/\mathrm{}}\right]+\frac{1}{2}\left[\rho (E)e^{iEt/\mathrm{}}\rho (E)e^{iEt/\mathrm{}}\right](P_+P_{}),\hfill \end{array}$$

and, in particular,

$$T^{}RT=\frac{1}{2}\left[\rho (E)+\rho (E)\right]+\frac{1}{2}\left[\rho (E)\rho (E)\right](P_+P_{}).$$

To condense our notation, we define

$$\begin{array}{cc}\hfill \sigma _j& =\rho (E_j)e^{iE_jt/\mathrm{}}+\rho (E_j)e^{iE_jt/\mathrm{}}\hfill \\ \hfill \delta _j& =\rho (E_j)e^{iE_jt/\mathrm{}}\rho (E_j)e^{iE_jt/\mathrm{}}\hfill \\ \hfill \gamma _j& =\rho (E_j)+\rho (E_j)\hfill \\ \hfill ϵ_j& =c(\text{}𝐏+\beta m_jc)/E_j.\hfill \end{array}$$

We note that $`ϵ_j`$ has trace zero but

$$\mathrm{tr}(ϵ_jϵ_k)=(|𝐏|^2c^2+m_jm_kc^4)/(E_jE_k)=S_{jk}.$$

We also know that in terms of the mass basis the components of $`P^\lambda `$ are

$$(T^{}P^\lambda T)_{jk}=T_{j\lambda }^{}T_{\lambda k}=\overline{T}_{\lambda j}T_{\lambda k}.$$

With this notation the numerator in the oscillation formula is

$$\begin{array}{cc}\hfill \frac{1}{4}\underset{j,k=1}{\overset{N}{}}& \mathrm{tr}[(\sigma _j+\delta _jϵ_j)T^{}P^\lambda T(\overline{\sigma }_k+\overline{\delta }_kϵ_k)^{}T^{}P^\mu T]=\underset{j,k=1}{\overset{N}{}}[\sigma _j\overline{\sigma }_k+\delta _j\overline{\delta }_kS_{jk}]\overline{T}_{\lambda j}T_{\lambda k}\overline{T}_{\mu k}T_{\mu j}\hfill \\ & =\frac{1}{2}\underset{j,k=1}{\overset{N}{}}[(\sigma _j\overline{\sigma }_k+\delta _j\overline{\delta }_k)(1+S_{jk})+(\sigma _j\overline{\sigma }_k\delta _j\overline{\delta }_k)(1S_{jk})]\overline{T}_{\lambda j}T_{\lambda k}\overline{T}_{\mu k}T_{\mu j}.\hfill \end{array}$$

Now, recalling that $`\rho `$ is a real function, we have

$$\begin{array}{cc}\hfill \sigma _j\overline{\sigma }_k+\delta _j\overline{\delta }_k& =2[\rho (E_j)\rho (E_k)e^{i(E_jE_k)t/\mathrm{}}+\rho (E_j)\rho (E_k)e^{i(E_kE_j)t/\mathrm{}}]\hfill \\ \hfill \sigma _j\overline{\sigma }_k\delta _j\overline{\delta }_k& =2[\rho (E_j)\rho (E_k)e^{i(E_j+E_k)t/\mathrm{}}+\rho (E_j)\rho (E_k)e^{i(E_j+E_k)t/\mathrm{}}].\hfill \end{array}$$

When $`m_j=m_k`$ we have $`S_{jk}=1`$ so that the second term in the numerator disappears, and since also $`E_j=E_k`$, we see that $`\sigma _j\overline{\sigma }_k+\delta _j\overline{\delta }_k`$ is time-independent, and consequently there is no flavour oscillation between these. For Fock states and general masses, one has $`\rho (E)=1`$ when $`E0`$, and $`\rho (E)=0`$ when $`E<0`$, which gives $`\sigma _j\overline{\sigma }_k\delta _j\overline{\delta }_k=0`$, and $`\sigma _j\overline{\sigma }_k+\delta _j\overline{\delta }_k=2e^{i(E_jE_k)t/\mathrm{}}`$.

In general, the denominator is

$$\mathrm{tr}\left[RP^\mu \right]=2\underset{j=1}{\overset{N}{}}\gamma _j\overline{T}_{\mu k}T_{\mu j}.$$

Whenever $`\rho (E)+\rho (E)=1`$, as happens for Fock states and also the thermal states where $`\rho (E)=(1+e^{\beta E})^1`$, we have $`\gamma _j=1`$, and then the unitarity of $`T`$ means that the denominator is 2, giving

$$N_\lambda (t)_\mu =\frac{1}{2}\underset{j,k=1}{\overset{N}{}}[(\sigma _j\overline{\sigma }_k+\delta _j\overline{\delta }_k)(1+S_{jk})+(\sigma _j\overline{\sigma }_k\delta _j\overline{\delta }_k)(1S_{jk})]\overline{T}_{\lambda j}T_{\lambda k}\overline{T}_{\mu k}T_{\mu j}$$

and our earlier formulae for $`\sigma _j\overline{\sigma }_k\pm \delta _j\overline{\delta }_k`$ show that this contains both standard oscillations depending on the energy differences and others depending on $`E_j+E_k`$. In the Fock vacuum state the oscillation formula is consistent with the calculations performed in .

Taking $`\lambda =\mu `$, the oscillation formula takes on a slightly more compact form

$$\begin{array}{cc}\hfill N_\mu (t)_\mu & =\frac{1}{2}\underset{j,k=1}{\overset{N}{}}\left[(\sigma _j\overline{\sigma }_k+\delta _j\overline{\delta }_k)(1+S_{jk})+(\sigma _j\overline{\sigma }_k\delta _j\overline{\delta }_k)(1S_{jk})\right]\left|T_{\mu j}\right|^2\left|T_{\mu k}\right|^2.\hfill \end{array}$$

6. Non-unitary mixing in a Fock state

We could instead work with $`\mathrm{\Omega }`$ the flavour vacuum. Then there is no need to inject $`W`$ into $`WW`$, so that we have $`S=0`$ and $`R=1`$ This gives

$$N_\lambda (t)_\mu =\frac{\mathrm{tr}\left[F^\lambda P^\mu \right]}{\mathrm{tr}\left[P^\mu \right]},$$

where

$$F^\lambda =u_f^{}P^\lambda u_fv_f^{}P^\lambda v_f,$$

with

$$u_f=a_{fm}V_ta_{mf}+b_{fm}V_tb_{mf},v_f=a_{fm}V_tb_{mf}+b_{fm}V_ta_{mf}.$$

From this we may show that both sorts of oscillation terms occur in this case too. However, the total flavour number is given by replacing $`F^\lambda `$ by $`F=u_f^{}u_fv_f^{}v_f`$, and

$$N_\lambda (t)_\mu =\frac{\mathrm{tr}\left[FP^\mu \right]}{\mathrm{tr}\left[P^\mu \right]},$$

and in general this depends on the time $`t`$. This is essentially a squeezing phenomenon. It provides a strong reason to be cautious about non-unitary mixing of this kind.

Appendix

For a thermal state at temperature $`(k\beta )^1`$ the KMS condition and anticommutation relations give formally

$$\begin{array}{cc}\hfill \omega _\beta [c(w)^{}\stackrel{~}{D}c(z)]& =\omega _\beta [\stackrel{~}{D}c(z)c(e^{\beta H_D}w)^{}]\hfill \\ & =\omega _\beta [\stackrel{~}{D}\left(e^{\beta H_D}w,zc(e^{\beta H_D}w)^{}c(z)\right)]\hfill \\ & =e^{\beta H_D}w,z\omega _\beta [\stackrel{~}{D}]\omega _\beta [c(e^{\beta H_D}w)^{}\stackrel{~}{D}c(z)]+\omega _\beta [c(De^{\beta H_D}w)^{}c(z)].\hfill \end{array}$$

This can be rearanged as

$$\omega _\beta [c((1+e^{\beta H_D})w)^{}\stackrel{~}{D}c(z)]=e^{\beta H_D}w,z\omega _\beta [\stackrel{~}{D}]+\omega _\beta [c(De^{\beta H_D}w)^{}c(z)],$$

or, replacing $`w`$ by $`(1+e^{\beta H_D})^1w`$,

$$\omega _\beta [c(w)^{}\stackrel{~}{D}c(z)]=(1+e^{\beta H_D})^1w,z\omega _\beta [\stackrel{~}{D}]+\omega _\beta [c(D(1+e^{\beta H_D})^1w)^{}c(z)].$$

The case $`\stackrel{~}{D}=1`$ (and $`D=0`$) gives the usual two point correlation function

$$\omega _\beta [c(w)^{}c(z)]=(1+e^{\beta H_D})^1w,z,$$

so that

$$\omega _\beta [c(w)^{}\stackrel{~}{D}c(z)]=(1+e^{\beta H_D})^1w,z\omega _\beta [\stackrel{~}{D}]+(1+e^{\beta H_D})^1D(1+e^{\beta H_D})^1w,z.$$

Acknowledgements. We are grateful to M. Blasone and Tsou S.T. for useful conversations on different aspects of neutrino oscillation.

The second author would like to thank the Rhodes Trust for their support.

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# Exchange interactions and Curie temperature in (GaMn)As

## I Introduction

An important current problem on the way to the practical use of the spin-transport in semiconductor devices is the design of the materials that make possible the injection of the spin-polarized electrons into semiconductor at room temperature. One of the promising classes of materials are the diluted magnetic semiconductors (DMS) of the III-V type. A strong interest to these systems were attracted by the observation of the ferromagnetism in (GaMn)In ohno\_gain  and (GaMn)As ohno\_gaas  with the Curie temperature of Ga0.947Mn0.053As as high as 110 K. To design the material with Curie temperature higher than room temperature the knowledge of physical mechanisms governing the exchange interactions in these systems is of primary importance.

The theoretical works on the ferromagnetism in the DMS systems can be separated into two groups. First group models the problem with an effective Hamiltonian containing experimentally determined parameters. This part of the studies is recently reviewed in Refs. dietl\_rev ; dms\_mac . This paper belongs to the second group of studies that are based on the parameter-free calculations within the density functional theory. Several calculations have been performed recently along this line. In Refs. akai ; sato\_rev ; korz02 , the coherent potential approximation (CPA) was used to study the magnetic structure, density of states, total energy, and chemical trends in (III,Mn)V. In Refs. zhao ; sanv\_prb01 ; sanv\_apl01 ; mark01 , the calculations were performed for a series of magnetic states of (III,Mn)V using supercells of the zinc-blende structure and focusing basically on the same physical quantities as the CPA studies. Since the CPA is a single-site theory which neglects any short range order in the disordered subsystems the CPA and supercell approaches are complimentary. In Refs. akai ; sanv\_apl01 ; korz02 , the influence of the antisite defects on the magnetic properties of the DMS is discussed. In Ref. mark01 , the total energy of various collinear magnetic configurations are used to estimate the parameters of the exchange interaction between the 3d atoms forming clusters in III-V semiconductors.

The purpose of the present paper is parameter-free calculation of the exchange interactions and Curie temperature in (GaMn)As for various concentrations of Mn. The study is based on the supercell approach.

Density functional theory (DFT) has proved to be very successful in the parameter-free description of the ground state magnetic properties of complex systems (see, e.g. dreysse ). Recently much attention has been devoted to the application of the methods of the DFT to the studies of the low-energy excitations of magnetic systems and the magnetic phase transitions likaan ; ulku ; rojo ; haespe ; nikl ; savrasov ; brniwa ; pakutu ; gredfa . The Stoner theory, which relates the finite temperature effects to the temperature variation of the Fermi-Dirac distribution appeared to be unable to describe the temperature properties of the magnetic systems with itinerant electrons. moriya  A necessary feature of the theoretical description of the finite temperature effects is an account for transversal fluctuations of the local magnetization. A most consequent method of the calculation of the low-energy magnetic excitations is based on the evaluation of the nonuniform and frequency dependent enhanced magnetic susceptibility. savrasov  This approach is, however, computationally very complicated and up to now has been successfully applied to the simplest magnetic systems only.

A more tractable approach to the study of both the spin-wave excitations and the thermodynamics of magnetic systems is based on an adiabatic treatment of the atomic magnetic moments. likaan ; ulku ; rojo ; haespe ; nikl ; brniwa ; pakutu ; gredfa  In this approach the account for noncollinear configurations of atomic moments is essential. An effective method for the estimation of the parameters of the interatomic exchange interaction and spin-wave energies is suggested by the frozen-magnon approach. haespe ; gredfa  This approach is based on the total energy calculation for spiral magnetic configurations. Because of the generalized translational periodicity of spin spirals herring  such calculations can be performed very efficiently. sand86  Additional help is provided by the force theorem likaan  that allows to use band energy of non-selfconsistent frozen magnon states for the estimation of the total-energy differences. In the present paper this approach is used to study the exchange interactions and Curie temperature in $`\mathrm{Ga}_{1\mathrm{x}}\mathrm{Mn}_\mathrm{x}\mathrm{As}`$ with various concentrations of the Mn impurities.

## II Calculational scheme

The calculations are based on the supercell approach where one of the Ga atoms in a supercell of zinc-blende GaAs is replaced by the Mn atom. The concentration of Mn depends on the size of the super cell. The following concentrations $`x`$ have been studied in this work: 0.25, 0.125, 0.0625, and 0.03125. For comparison, the calculation of the density of states (DOS) of pure MnAs and GaAs are also performed. In oder to better identify trends we investigate here a concentration range that is much wider the one accessible to experiment sofar.

The calculations were carried out with the augmented spherical waves (ASW) method. wikuge  In all calculations the lattice parameter was chosen to be equal to the experimental lattice parameter of GaAs. Two empty spheres per formula unit have been used in the calculations. The positions of empty spheres are (0.5, 0.5, 0.5) and (0.75, 0.75, 0.75). Radii of all atomic spheres were chosen to be equal. Depending on the concentration of Mn, the super cell is cubic (x=25%, $`a\times a\times a`$, and x=3.125%, $`2a\times 2a\times 2a`$) or tetragonal (x=12.5%, $`a\times a\times 2a`$ and 6.25%, $`2a\times 2a\times a`$).

To describe the exchange interactions in the system we use an effective Heisenberg Hamiltonian of classical spins

$$H_{eff}=\underset{ij}{}J_{ij}𝐞_i𝐞_j$$
(1)
where $`J_{ij}`$ is an exchange interaction between two Mn sites $`(i,j)`$ and $`𝐞_i`$ is the unit vector pointing in the direction of the magnetic moments at site $`i`$.

To estimate the parameters of the Mn-Mn exchange interaction we performed calculation for the following frozen-magnon configurations:

$$\theta _i=const,\varphi _i=𝐪𝐑_i$$
(2)
where $`\theta _i`$ and $`\varphi _i`$ are the polar and azimuthal angles of vector $`𝐞_i`$, $`𝐑_i`$ is the position of the $`i`$th Mn atom. The directions of the induced moments in the atomic spheres of Ga and As and in the empty spheres were kept to be parallel to the $`z`$ axis.

It can be shown that within the Heisenberg model (1) the energy of such configurations can be represented in the form

$$E(\theta ,𝐪)=E_0(\theta )\frac{\theta ^2}{2}J(𝐪)$$
(3)
where $`E_0`$ does not depend on q and $`J(𝐪)`$ is the Fourier transform of the parameters of the exchange interaction between pairs of Mn atoms:

$$J(𝐪)=\underset{j0}{}J_{0j}\mathrm{exp}(i𝐪𝐑_{\mathrm{𝟎}𝐣}).$$
(4)
In Eq. (3) angle $`\theta `$ is assumed to be small. Using $`J(𝐪)`$ one can estimate the energies of the spin-wave excitations:

$$\omega (𝐪)=\frac{4}{M}[J(\mathrm{𝟎})J(𝐪)]=\frac{8}{M\theta ^2}(E(\theta ,𝐪)E(\theta ,\mathrm{𝟎}))$$
(5)
where $`M`$ is the atomic moment of the Mn atom. Performing back Fourier transformation we obtain the parameters of the exchange interaction between Mn atoms:

$$J_{0j}=\frac{1}{N}\underset{𝐪}{}\mathrm{exp}(i𝐪𝐑_{\mathrm{𝟎}𝐣})J(𝐪).$$
(6)
The calculation of $`E(\theta ,𝐪)`$ for different Mn concentrations has been performed for uniform meshes in the first BZ for $`\theta =30^{}`$. The symmetry of the system was employed to reduce the amount of calculations. For cubic supercells (Mn concentrations 25% and 3.125%) the crystal structure possesses 24 point symmetry operations, for the tetragonal unit cells (Mn concentrations 12.5% and 6.25%) the number of point operations is 8. Since the energy as a function of q is invariant with respect to the reversal of q the irreducible part of the BZ is $`\frac{1}{48}`$th and $`\frac{1}{16}`$th correspondingly for cubic and tetragonal supercells.

The number and type of the exchange parameters determined in the back Fourier transformation with Eq. (6) are uniquely determined by the q mesh. The parameters obtained in this procedure guarantee that J(q) calculated according to Eq (4) reproduce exactly the calculated values of the total energy. Calculation for a more dense q mesh gives additionally the parameters of the exchange interaction between more distant atoms.

The Curie temperature was estimated in the mean-field approximation (MFA)

$$k_BT_C^{MFA}=\frac{2}{3}\underset{j0}{}J_{0j}=\frac{M}{6\mu _B}\frac{1}{N}\underset{𝐪}{}\omega (𝐪)$$
(7)
and random phase approximation (RPA)

$$\frac{1}{k_BT_C^{RPA}}=\frac{6\mu _B}{M}\frac{1}{N}\underset{𝐪}{}\frac{1}{\omega (𝐪)}$$
(8)
To evaluate the RPA value of the Curie temperature the $`\omega (𝐪)`$ was considered continuous in the q space. In a small sphere with the center at $`𝐪=0`$ the singular function $`\frac{1}{\omega (𝐪)}`$ was approximated by the function $`\frac{1}{Dq^2}`$ and then replaced by a continuous function which has the same value and slope at the sphere boundary. The difference between the singular and continuous functions was integrated analytically. The regular function obtained was integrated numerically.

Since the $`T_C^{MFA}`$ and $`T_C^{RPA}`$ are given by the arithmetic and harmonic averages of the spin-wave energies, $`T_C^{MFA}`$ is always larger than $`T_C^{RPA}`$. pakutu  Physically this difference can be explained by an increased role of the low-energy excitations in the case of RPA. In the case of the ferromagnetic 3d metals the RPA gives, in general, better agreement with experiment. pakutu  (For a recent application of the RPA within a model-Hamiltonian approach see, e.g., Ref. bopa .)

## III Density of states

We begin with the discussion of the trends in the variation of the

electron DOS (Fig. 1). For all Mn concentrations studied there is an energy gap in the spin-down DOS in an energy interval containing the Fermi level or close to it. This gap is about 0.1 Ry in MnAs and decreases to the value of about 0.05 Ry for lower Mn content. In MnAs and Ga0.75Mn0.25As, the Fermi level is slightly above the gap. For MnAs, the energy distance between the Fermi level and upper edge of the gap is about 0.015 Ry. For $`x=0.25`$, this distance is less than 0.005 Ry. For lower Mn concentrations the Fermi level lies within the gap moving from the upper to the lower part of the gap with decreasing $`x`$. This means that for concentrations of Mn less than 25% the calculated ground state is half-metallic. This property is very important for the efficient spin-injection into semiconductor. schmidt  In the half-metallic ferromagnetic state the value of the magnetic moment per supercell is integer (Table 1).

The situation with spin-up DOS is different. In MnAs there is no energy gap close to the Fermi level. For $`x`$=0.25 a small gap appears at the energy 0.07 Ry above the Fermi level. With decreasing $`x`$, this gap increases and its lower edge becomes closer to the Fermi level. At the Mn concentration of 6.25% there is an overlap of the spin-up and spin-down gaps and an energy gap appears in the total DOS. The gap in the total DOS can be treated as a gap between the valence and conduction bands of the system. The upper part of the valence band is not occupied and contains holes. The hole states are of the spin-up type.

Comparison of our DOS with the corresponding DOS available in the scientific literature shows good agreement. Thus, our DOS for the Mn concentration of 3.125% is close to the corresponding DOS from Ref. sanv\_prb01  calculated with the use of pseudopotential approach. Also the partial DOS for x=6.25% presented in Ref.zhao  is in good agreement with the curves obtained in our calculations.

The values of the calculated moments in the Mn atomic sphere are collected in Table 1 and are close to 4$`\mu _B`$. Similar values have been obtained in other calculations within the density functional theory (see, e.g., Refs. zhao ; sanv\_prb01 ; mark01 ). Taking as an example the system with $`x=3.125\%`$ we find that the contribution of the 3d electrons into the Mn moment is 3.83$`\mu _B`$ with the rest 0.12$`\mu _B`$ coming from the 4s and 4p electrons. Note that the total number of the 3d electrons in the Mn sphere is $`5.30`$. The difference between the number of the 3d electrons and their contribution into the spin moment results from the presence of $`0.73`$ spin-down 3d electrons in the Mn atomic sphere (see the spin-down Mn-DOS in Fig. 2). The hybridization between the Mn 3d states and the states of the valence band of GaAs is crucial for the appearance of the occupied spin-down 3d states. In some model-Hamiltonian studies a physical picture is used which considers the Mn 3d electrons as strongly localized and forming an atomic spin of $`S=\frac{5}{2}`$. The density-functional-theory calculations show that this picture, although useful in qualitative studies, does not take into account some important features of the Mn 3d states.

One of the important issues in the magnetism of the DMS is the spatial localization of the hole states. Comparison of the DOS of pure GaAs and the GaMnAs with $`x=3.125\%`$ helps to get insight into the physical mechanism of the formation of the hole states. The replacement of one Ga atom in the supercell of GaAs by a Mn atom does not change the number of the spin-down states in the valence band. In the spin-up chanel there are, however, five additional energy bands which are related to the Mn 3d states. Since there are five extra energy bands and only four extra electrons (the atomic configurations of Ga and Mn are 4s24p1 and 3d54s2) the valence band is not filled and there appear unoccupied (hole) states at the top of the valence band. The integrated number of the hole states is exactly one hole per Mn atom (correspondingly, one hole per supercell).The distribution of the hole in the supercell for the Mn concentration of 3.125% is shown in Fig. 3. About 18.5% of the hole is in the Mn sphere, 22.5% in the first coordination sphere of the As atoms. Correspondingly about 60% of the hole is outside of the first coordination sphere of the impurity. About 58.3% of the hole is on the As atoms, 17.7% on Ga sites, 5.5% in the empty spheres. Thus, the hole states are rather delocalized. Even the most distant As atom contains 4.5% of the hole. The delocalized character of the hole states is an important factor in mediating the exchange interaction between Mn atoms.

Another important quantity characterizing the localization of the valence-band states about impurity is the values of the induced moments on various atoms. The values of the atomic moments for $`x=3.125\%`$ are shown in Fig.3. It is seen that even at the As atom most distant from Mn impurities there is substantial spin polarization that provides an efficient exchange path between Mn atoms. The dependence of the induced moment on the distance from Mn is nonmonotonous for both As and Ga. This behavior can be related to the spin density oscillation in the Ruderman-Kittel-Kasuya-Yoshida (RKKY) theory. The detailed analysis of the formation of the induced atomic moments shows, however, that the physics here is more complex than the physics considered by the RKKY theory since an essential role in the formation of the induced magnetic moments plays the hybridization of the As and Mn states. In particular, the negative sign of the moment of the As atoms is explained by the property that the empty (hole) states have large As contribution. Since these states are of the spin-up type the spin-down As states become more occupied than the spin-up ones leading to a negative induced moment.

## IV Exchange parameters and Curie temperature

The calculated exchange parameters are presented

in Fig. 4. There are a number of conclusions that follow from the analysis of this figure. First, the Heisenberg model with the interaction between the first nearest neighbors only is not able to describe the magnetism of the system. For two Mn concentrations ($`x=25\%`$ and $`x=3.125\%`$) the first nearest-neighbor interaction is even antiferromagnetic, for $`x=12.5\%`$ it is positive but small. Second, the exchange interactions is rather quickly decreasing with increasing distance between atoms. In Fig. 4 we show the variation of the Curie temperature (7) with increasing number of the contributing coordination spheres. For instance, for concentrations $`x=25\%,\mathrm{\hspace{0.25em}12.5}\%,\mathrm{\hspace{0.25em}6.25}\%`$ no noticeable contribution to the Curie temperature is obtained from the interactions between Mn atoms at the distances larger than 3$`a`$. Third, the dependence of the exchange parameters on the distance between Mn atoms is not monotonous. At the distance of 2$`a`$ the interatomic interaction is negative for all concentrations considered. Although the theory of the RKKY interaction is not sufficient to describe the magnetism of the system, it is instructive to compare the characteristic length of the variation of the calculated exchange parameters with the period of the oscillation of the exchange parameters which follows from the RKKY theory. Since the number of holes is exactly one per supercell the characteristic volume of the Fermi sphere in a simple single-band free-electron model is exactly the volume of the Brillouin Zone corresponding to the given supercell. Thus for $`x=25\%`$ one can expect the oscillations with period close to $`a`$ and for $`x=3.125\%`$ with period close to $`2a`$. Indeed, the analysis of the calculated exchange parameters shows that the first and second oscillation of the exchange parameter for $`x=25\%`$ take place at the distance close to $`a`$ (from 1$`a`$ to 2$`a`$ and from 2$`a`$ to 3$`a`$). On the other hand the characteristic range of the variation of the exchange parameter for $`x=3.125\%`$ is larger (from 2$`a`$ to 4$`a`$). Thus there is a correlation between the number of holes and the characteristic range of the variation of the exchange parameters.

The calculated Curie temperatures are presented in Fig. 5. Both MFA and RPA approximations give similar dependence of the Curie temperature on the Mn concentration: it increases at small $`x`$ has maximum at $`x=12.5\%`$ and decreases for higher values of $`x`$. As already stated in Sect. II, the $`T_C^{MFA}`$ is always larger than $`T_C^{RPA}`$. However, even $`T_C^{RPA}`$ exceeds substantially the experimental values of the transition temperature. A possible explanation of this difference is the presence of the As antisites and other donor defects that decrease the concentration of the holes in the materials studied experimentally (see, e.g., Refs. akai ; sanv\_apl01 ; korz02 ). We address this issue in Sect. V.

The nonmonotonous dependence of the transition temperature on the Mn concentration is in qualitative agreement with experiment. matsukura ; nonmon\_comment  This nonmonotonous behavior is a consequence of the competition between different trends arising from the increase of the Mn concentration. On the one hand, the amplitude of the effective exchange interaction between the Mn moments through the valence-band states of GaAs increses with deacreasing distance between Mn atoms. Also the direct overlap of the Mn states increases. These features produce a trend to the increase of the Curie temperature with increasing $`x`$. On the other hand, an increased interaction of the states of different Mn atoms results in the broadening of the features of the partial Mn DOS at the Fermi level: As is clearly seen in Fig. 2, at $`x=3.125\%`$ there is a narrow peak at the Fermi energy that is replaced by a broader structure with increasing $`x`$. Simultaneously the Mn magnetic moment decreases (Table 1). These properties produce the trend to decreasing Curie temperature with increasing Mn concentration.

Interestingly, the induced moment on the nearest As atoms is the same for $`25\%`$ and $`12.5\%`$ and decreases for $`6.25\%`$ and $`3.125\%`$ although the inducing Mn moment is monotonously increasing (Table 1). This shows that the nearest environment of each Mn atom is influenced by other Mn atoms even for the lowest Mn concentration.

## V Dependence of the Curie temperature on the number of holes

The experimental studies show that the concentration of holes in (Ga,Mn)As is lower than the concentration of the Mn atoms. ohno\_jmmm  One of the important factors leading to the low concentration of holes is the presence of the As antisites ($`\mathrm{As}_{\mathrm{Ga}}`$). Since As has two more valence electrons compared with Ga, each As antisite compensate the holes produced by two Mn atoms.

Here we use a simple rigid-band model to study the dependence of the Curie temperature on the concentration of antisites and other nonmagnetic donors. We assume that the electron structure calculated for (Ga,Mn)As with a given Mn concentration will basically be preserved in the presence of defects. The main difference caused by the antisites concerns the occupation of the bands and, respectively, the position of the Fermi level. In Fig. 6 we show the dependence of the Curie temperature calculated in the MFA as a function of the carrier number for $`x=6.25\%`$. The calculated curve reveals strong dependence of the Curie temperature on the number of holes in the valence band. In agreement with the commonly accepted picture of the hole-mediated ferromagnetism in (GaMn)As the decrease of the number of holes leads to the decrease of the Curie temperature. At the number of additional electrons close to 0.85 (the relation of the hole concentration with respect to the Mn concentration $`\frac{p}{x}=0.15`$) the ferromagnetic and antiferromagnetic interactions compensate and the value of the mean field acting on the Mn spins in the ferromagnetic state becomes zero. Further decrease of the number of holes leads to negative values of the mean field. The negative value of the Curie temperature in Fig.6 means that in the assumed ferromagnetic configuration the antiferromagnetic exchange interactions prevail resulting in a negative exchange field acting on each Mn spin. The ferromagnetic state is unstable.

At $`n=1`$ the valence band is full. For larger $`n`$ the conduction band is occupied. Discontinuity in the character of the occupied states at $`n=1`$ results in a kink in the $`n`$-dependence of the value of the mean field. With occupation of the conduction band ($`n>1`$) the derivative changes sign and the mean field increases with increase of $`n`$. For the number of electrons in the conduction band larger than 0.28 per Mn atom the mean field becomes positive. Remarkable is the asymmetry of the curve with respect to $`n=1`$. The curve is much steeper to the left from the point than to the right from it. Correspondingly, the Curie temperature at $`n=2`$ (one electron in the conduction band per one Mn atom) is about 2.5 times smaller compared to the Curie temperature at $`n=0`$ (one hole in the valence band per one Mn atom). This reveals higher efficency of the holes in the valence band in mediating the exchange interaction between the Mn atoms compared with electrons in the conduction band. The physical reason for this property is stronger exchange interaction between the Mn moments and the states at the top of the valence band (p-d exchange) compared to the exchange interaction between the Mn moments and the states at the bottom of the conduction band (s-d exchange).

The region of negative $`n`$ (Fig. 6) corresponds to the concentration of of the holes higher than the concentration of the Mn atoms. These states of the system can be obtained by avoiding the formation of $`\mathrm{As}_{\mathrm{Ga}}`$ antisites and by co-doping with atoms acting as donors. (Of course this simple theoretical consideration does not take into account the difficulties in the producing of the materials with such properties.)

Moving in the direction of negative $`n`$, the value of the Curie temperature at first slightly increases. Then the mean field value decreases fastly revealing again a trend to the antiferromagnetic exchange coupling. The strong dependence of the mean field on the number of carriers reflects the competition between the antiferromagnetic and ferromagnetic interactions.

## VI Conclusions

We use supercell and frozen-magnon approaches to study the dependence of the magnetic interactions in (Ga,Mn)As on the Mn concentration. We report the parameters of the exchange interaction between Mn spins and the MFA and RPA estimates of the Curie temperature. In agreement with experiment we obtain a nonmonotonous dependence of the Curie temperature on the Mn concentration. We estimate the dependence of the Curie temperature on the concentration of the carries in the system and show that the decrease of the number of holes in the valence band leads to fast decrease of the Curie temperature. The strong dependence of the Curie temperature on the carrier concentration provides an explanation to the overestimation of the value of the Curie temperature compared to the experiment.

###### Acknowledgements.

The financial support of Bundesministerium für Bildung und Forschung is acknowledged. The authors are grateful to J. Kudrnovsky and G. Bouzerar for interesting discussions and A. Ernst for sharing with us his computer subroutines.


text:
# CHANDRA Detects Relativistic Broad Absorption Lines from APM 08279+5255

## 1 INTRODUCTION

It is commonly accepted that most quasars contain energetic outflows of ionized gas emerging from their accretion disks at speeds ranging from $``$ 5,000–30,000 km s-1 (e.g., Turnshek et al. 1988; Weymann et al. 1991). These outflows imprint broad absorption features bluewards of the resonant UV emission lines of C iv, Si iv, N v, and O vi. Broad absorption features are expected to be observed only for lines of sight that traverse the outflow. The outflow is thought to be driven by radiation pressure on spectral lines from UV photons of the central source (e.g., Arav et al. 1995; Murray et al. 1995; Proga, Stone, & Kallman 2000; Srianand et al. 2002). An estimate of the mass-outflow rate may result from the study of the properties of the outflowing winds of quasars. This quantity may be used to evaluate the contribution of outflowing winds in distributing accretion-disk material into the vicinity of the quasar central engine and into the host galaxy over a typical life time of a quasar. Constraining this rate is also important for understanding the connection between black hole and bulge growth in the host galaxy (e.g., Fabian 1999).

An estimate of the mass-outflow rate requires knowledge of the velocities and locations of the various ions that contribute to the wind. Broad absorption features in the UV band often show multiple detached components with different velocities, column densities, and ionization states. One needs to include the contributions of all components to obtain an accurate value of the total mass-outflow rate. Present estimates of mass-outflow rates are based mostly on the contributions from ions absorbing in the rest-frame UV band. The present X-ray data for BALQSOs are sparse, and only poor to moderate signal-to-noise ratio (S/N) spectra are available (e.g., Chartas et al. 2001; Gallagher et al. 2001; Green et al. 2001; Oshima et al. 2001; Brinkmann et al. 2002; Gallagher et al. 2002). The few moderate S/N X-ray spectra of BALQSOs available show that their X-ray faintness is due to absorption with typical hydrogen column densities ranging from $``$ 1022–1024 cm-2. The ionization, kinematic and spatial properties of the X-ray absorbing material are not well constrained. The physical relationship between the UV and X-ray absorbers is unclear. Is the X-ray absorber part of the outflow? Another unresolved issue is how moderately ionized species can survive the extreme UV and soft X-rays produced by the central source. To account for this, theoretical studies have postulated the presence of an optically thick layer of shielding gas between the central source and the outflow that prevents the outflow from becoming completely ionized (e.g., Murray et al. 1995). Recent simulations by Proga et al. (2000) indicate that the outflow is self-shielding, i.e., the shielding gas is an integral component of the outflow. The observed X-ray absorbing gas in BALQSOs has been suggested as a candidate for the shielding gas; however, there has been little direct observational evidence for this association. Recently, narrow absorption lines (NALs) in the X-ray band have been detected in *Chandra* and *XMM-Newton* observations of bright Seyfert 1 galaxies (e.g., Kaspi et al. 2002). The NALs are blueshifted relative to the systemic velocity suggesting that the NAL material is part of an outflow with a mean outflow velocity of a few hundred km s-1.

To improve our understanding of the X-ray absorption in BALQSOs, we performed a long *Chandra* observation of the bright gravitationally lensed BAL quasar APM 08279+5255. The flux magnification of APM 08279+5255, estimated to be $``$ 100 (Egami et al. 2000; Muñoz et al. 2001) in the X-ray band, and its high redshift of $`z=3.91`$ allowed us to study the kinematic and ionization properties of a BAL quasar in the X-ray band. Specifically, the high redshift of APM 08279+5255 places the strong Fe K features at energies where the telescope effective area is much larger. Here we present the results of these observations.

## 2 OBSERVATION AND DATA REDUCTION

APM 08279+5255 was observed as part of the guaranteed time observer program with the Advanced CCD Imaging Spectrometer (ACIS) instrument (G. P. Garmire et al. 2002, in preparation) onboard the Chandra X-ray Observatory (CXO) on 2000 October 11 and on 2002 February 24 for 9.2 ks and 88.8 ks, respectively. The pointing of the telescope placed APM 08279+5255 on the back-illuminated S3 chip of ACIS. In Table 1 we list the observation epochs, exposure times and detected event rates for the lensed images (see $`\mathrm{\S }`$ 3). For preparing the *Chandra* data for analysis we used the CIAO 2.2 and CALDB 2.12 products provided by the *Chandra* X-ray Center (CXC). To improve the spatial resolution we removed a $`\pm `$ 0$`^{\prime \prime }.`$25 randomization applied to the event positions in the CXC processing and employed a sub-pixel resolution technique developed by Tsunemi et al. (2001). To account for the recently observed quantum efficiency decay of ACIS, possibly caused by molecular contamination of the ACIS filters, we have applied a time-dependent correction to the ACIS quantum efficiency based on the presently available information from the CXC. The ACIS quantum efficiency decay is insignificant for energies above 1 keV and does not affect the main results of our analysis.

## 3 RELATIVE ASTROMETRY AND PHOTOMETRY

The *Chandra* image of APM 08279+5255 obtained from the 88.8 ks observation is shown in Figure 1. To improve the spatial resolution we have applied the Lucy-Richardson (L-R) maximum likelihood deconvolution technique (Richardson 1972; Lucy 1974). For the deconvolution we supplied a point spread function (PSF) created by the simulation tool `MARX` (Wise et al. 1997). The X-ray spectrum used to generate the PSF was that determined from our spectral analysis (see $`\mathrm{\S }`$ 4). We find a separation between the X-ray images A and B of 0$`^{\prime \prime }.`$38 $`\pm `$ 0$`^{\prime \prime }.`$01. Recent observations of APM 08279+5255 with the NICMOS camera onboard *HST* (Ibata et al. 1999) imply the presence of three images with a separation between the two brightest images A and B of $`\mathrm{\Delta }\theta _{AB}`$=0$`^{\prime \prime }.`$38 and between A and the fainter image C of $`\mathrm{\Delta }\theta _{AC}`$=0$`^{\prime \prime }.`$1. To estimate the X-ray flux ratios we modeled the *Chandra* images of A, B and C with point spread functions generated by the simulation tool `MARX`. The X-ray event locations were binned with a bin-size of 0$`^{\prime \prime }.`$0246. The simulated PSFs were fit to the *Chandra* data by minimizing the Cash $`C`$ statistic formed between the observed and simulated images of APM 08279+5255. The relative positions of the images were fixed to the observed NICMOS values. We find X-ray flux ratios of $`[f_C/f_A]_X=0.21\pm 0.02`$ and $`[f_B/f_A]_X=0.88\pm 0.03`$. The X-ray flux ratios are close to the flux ratios measured in the *HST* F160 band of $`[f_C/f_A]_{F160}=0.22\pm 0.01`$ and $`[f_B/f_A]_{F160}=0.78\pm 0.01`$. We briefly comment that X-ray flux variability is detected in both images of APM 08279+5255, and this issue will be the focus of a future paper.

## 4 SPECTRAL ANALYSIS

Spectra of APM 08279+5255 from the combined images for the two epochs were first extracted and analyzed separately to search for any significant long-term variability. The source spectra were extracted from circular regions centered on the midpoint between images A and B with radii of 3′′. The background was determined by extracting events within a source-free annulus centered on the midpoint between images A and B with inner and outer radii of 10′′ and 30′′, respectively. All derived errors below are at the 90% confidence level unless quoted otherwise. Results from spectral fits to the 9.1 ks observation of APM 08279+5255 were reported in Gallagher et al. (2002). The X-ray flux of APM 08279+5255 appears to have decreased by a factor of $``$ 2 between the first and second epochs (see Table 1). Unfortunately, there was a moderate degree of photon pile-up in the first observation of APM 08279+5255 which can lead to spectral distortions and loss of events. We therefore did not combine the spectra of the first and second epochs. The second observation of APM 08279+5255 was performed in a sub-array mode to reduce the effects of pile-up. The reduced X-ray flux of APM 08279+5255 during the second epoch and the reduced CCD frame-time of 2.5 s used for this observation significantly reduced the effects of pile-up, which is negligible in the subsequent analysis. In the spectral analysis that follows we focus on the data obtained from the 88.8 ks observation of APM 08279+5255.

A variety of models were fit to the 88.8 ks spectrum of APM 08279+5255 employing the software tool XSPEC v11 (Arnaud 1996). The spectrum was initially fit with a model consisting of a simple power law with Galactic absorption due to neutral cold gas with a column density of $`N_\mathrm{H}`$ = 3.9 $`\times `$ 1020 cm-2 (Stark et al. 1992). The model also included neutral intrinsic absorption at $`z=3.91`$. Our fits support the presence of an intrinsic absorber with a column density of $`N_\mathrm{H}`$ = (6.0$`{}_{}{}^{+0.8}{}_{0.8}{}^{}`$) $`\times `$ 1022 cm-2 (see Table 2). The fit is not acceptable in a statistical sense with $`\chi ^2`$ = 182.1 for 109 degrees of freedom (dof). The fit residuals show several absorption features between 1.5–3 keV that contribute to the unacceptable fit. To illustrate better the presence of these absorption features and the absorption at energies below 1 keV, we fit the APM 08279+5255 data above the rest frame energy of 10.8 keV with a simple power-law model modified by Galactic absorption and extrapolated this model to lower energies. The spectrum above 10.8 keV (rest-frame) is less susceptible to intrinsic absorption and excludes the absorption features. Following this analysis strategy, the low-energy residuals indicate that intrinsic absorption is present in the spectrum. In addition, the spectrum shows two strong absorption lines from 1.5–3 keV; these are presented in Figure 2a. We attempt to model the residual features by considering a range of models of increasing complexity. We first add to our absorbed power-law model a redshifted Gaussian component near the most obvious absorption feature appearing at an energy of $``$ 1.65 keV (observed frame). Including one Gaussian component in our model leads to a significant improvement in fit quality at the $`>`$ 99.9% confidence level (according to the $`F`$-test) with $`\chi ^2`$ = 146.9 for 106 dof. The best-fit energy of the absorption feature is $`E_{abs1}`$ = 8.05$`{}_{}{}^{+0.18}{}_{0.07}{}^{}`$ keV (rest frame). This absorption feature is in a well-calibrated energy region, and the combined effective area of the *Chandra* mirrors and ACIS is known to vary smoothly near this energy. The absorption feature is not resolved by ACIS; we place an upper limit on its width of 140 eV (corresponding to a FWHM of $`\stackrel{<}{}`$ 12,300 km s-1) at the 90% confidence level. We next add a second Gaussian component near 1.9 keV to model the remaining residuals near this energy. This fit is significantly improved compared to the previous fit at the $`>`$ 99.9% confidence level and yields $`\chi ^2`$ = 106.7 for 103 dof; the fit is now statistically acceptable. The best-fit value for the photon index is $`\mathrm{\Gamma }=1.72_{0.05}^{+0.06}`$, consistent with the range of $`\mathrm{\Gamma }`$ measured for large samples of radio-quiet quasars at lower redshifts (e.g., George et al. 2000; Reeves & Turner 2000). The best-fit energy for the second absorption line is $`E_{abs2}`$ = 9.79$`{}_{}{}^{+0.20}{}_{0.19}{}^{}`$ keV with a width of $`\sigma _{abs2}`$ = 0.41$`{}_{}{}^{+0.19}{}_{0.16}{}^{}`$ keV. The second absorption feature falls near the instrumental iridium edge produced by the *Chandra* mirrors. To ascertain any systematic calibration uncertainties near the mirror edge we have fit the spectra of several test-sources111The test-sources observed with ACIS S3 are the supernova remnant G21.5-0.9 observed on 2001 March 18, the millisecond pulsar J0437-4715 observed on 2000 May 29 and the radio-loud quasar Q0957+561 observed on 2000 April 16. with expected smooth power-law spectra near the 2 keV iridium edge. Since $`\chi ^2`$ residuals depend on the statistics, we filtered the test-source data in time to produce spectra with a total number of counts equal to that observed in the second observation of APM 08279+5255. Typical $`\chi ^2`$ residuals for these test-sources near the mirror edge are less than $``$ 1$`\sigma `$ indicating that the observed 5$`\sigma `$ residuals near 2 keV are real and not due to systematic errors in the calibration of the effective area of the *Chandra* mirrors. We find a ratio of $``$ 0.5 between data and model near the two absorption features for the second observation of APM 08279+5255. This ratio is significantly less than the observed ratio of $``$ 0.95 between data and model for our test-sources. The fit that includes two Gaussian absorption-line components shows positive residuals near 8.4 keV and 11.2 keV (rest frame). These residuals may at least partially be the result of the simplistic absorption-line models that we have adopted in the present analysis. UV BALs usually show multiple absorption components with non-Gaussian profiles, and such complex profiles may also be present in X-ray BALs. To test further the robustness of our modeling we also attempted to fit the 1.5–3 keV residuals in Figure 2a with a model that included an absorption edge. Specifically, for a model consisting of a simple power law with Galactic absorption, intrinsic absorption, and one absorption edge we find a best fit energy and optical depth of the edge of $`E_{edge1}`$ = 7.68$`{}_{}{}^{+0.21}{}_{0.25}{}^{}`$ keV and $`\tau _{edge1}`$ = 0.37$`{}_{}{}^{+0.14}{}_{0.13}{}^{}`$, respectively. This model did not provide an acceptable fit with $`\chi ^2`$ = 146 for 107 dof. In Figure 2b we show that the fit of the APM 08279+5255 spectrum with a one-edge model produces significant residuals. The reason for these large residuals is that the absorption edge is too broad to fit the narrow absorption lines. The addition of a second absorption edge to the model did not result in a significant improvement of the fit.

## 5 DISCUSSION AND CONCLUSIONS

Our analysis of the *Chandra* spectrum of APM 08279+5255 shows strong evidence for the presence of absorption lines at rest-frame energies of 8.05$`{}_{}{}^{+0.10}{}_{0.08}{}^{}`$ keV and 9.79$`{}_{}{}^{+0.20}{}_{0.19}{}^{}`$ keV (fit 3 of Table 2). Of all the abundant elements, iron absorption lines would be the closest in energy to the observed features. In this sense, our interpretation that the absorption lines are associated with Fe K absorption is the most conservative one possible (e.g., absorption lines from relativistic oxygen would require much larger blueshifts). At higher atomic numbers than iron (corresponding to higher absorption-line energies), there are no abundant elements. Observationally, Fe K absorption lines have been seen from other objects, such as the X-ray binaries GRS 1915+105 (Kotani et al. 2000), Circinus X-1 (Brandt & Schulz 2000), and GX 13+1 (Ueda et al. 2001) and possibly the AGN NGC 3516 (Nandra et al. 1999). We note that the expected ratios of the energies of the iron K$`\beta `$ to K$`\alpha `$ transitions of Fe xxv and Fe xxvi are just outside the 2$`\sigma `$ confidence limits of the ratio of the energies of the two observed absorption lines. Because of the possible presence of multiple components within each of the observed absorption lines, we expect that future X-ray observations of APM 08279+5255 with higher energy resolution will unambiguously show whether the observed absorption lines correspond to the K$`\alpha `$ and K$`\beta `$ transitions of Fe xxv or Fe xxvi.

A plausible site that may be producing the absorption features is the outflowing disk wind. Complex absorption features are also observed in the UV spectrum of APM 08279+5255. In particular, recent high resolution spectroscopy of APM 08279+5255 reveals multiple velocity components of C iv $`\lambda `$(1548 Å, 1551 Å), at $``$ 4670 km s-1, $``$ 9670 km s-1, and $``$ 12,400 km s-1 (Srianand & Petitjean 2000). Broad absorption due to O vi $`\lambda `$(1032 Å, 1037 Å), N v$`\lambda `$(1238 Å, 1242 Å) and Si iv $`\lambda `$(1393 Å, 1402 Å) is also detected. The wide range of ionization levels, velocities and column densities inferred from the UV BALs of APM 08279+5255 imply that the wind may be composed of multiple regions of different densities, with large ionization gradients (Srianand & Petitjean 2000). For our estimate of the ejection velocities of the absorbers we assume as argued above that the X-ray absorption features are due to absorption from Fe ions in the flow. The rest energies of the most likely resonant absorption lines of Fe are 6.70 keV (Fe xxv K$`\alpha `$), 7.88 keV (Fe xxv K$`\beta `$), 6.97 keV (Fe xxvi K$`\alpha `$) and 8.25 keV (Fe xxvi K$`\beta `$). We estimate that the 8.05 keV and 9.79 keV absorption features correspond to wind velocities (depending on the ionization state of Fe) of $`0.20c`$ (Fe xxv K$`\alpha `$), $`0.15c`$ (Fe xxvi K$`\alpha `$) and $`0.40c`$ (Fe xxv K$`\alpha `$), $`0.36c`$ (Fe xxvi K$`\alpha `$) respectively, relative to the systemic redshift of $`z=3.91`$. For the velocity calculations we considered the special relativistic velocity correction and assumed that the angle between the wind velocity and our line of sight is 20. This angle is not constrained with the present data; however, hydrodynamical simulations indicate that the BAL wind opening angle may range between 10–30 depending on the location of the inner radius of the disk. We examined the low-resolution optical spectrum of APM 08279+5255 presented in Ellison et al. (1999) for evidence of notable absorption in C iv, Si iv, and N v with velocities consistent with the X-ray absorption lines. In the spectral region covered, no strong systems were apparent, though a detailed analysis of a high-resolution spectrum (such as that presented in Srianand & Petitjean 2000 for lower velocities) remains to be done. The non-detection of these ions is not a serious problem as they probably are not present in such a highly ionized gas.

To obtain some insight into the kinematics of the wind flow and the relative locations of the UV and X-ray absorbers, we calculated the wind velocity as a function of radius. More realistic velocity profiles of disk outflows have been obtained from hydrodynamical calculations (e.g., Proga et al. 2000) that predict radial and azimuthal variations of the wind velocity. For the purposes of our simple analysis we assume that the velocity of an outflow produced by radiation pressure from a central source with a UV luminosity of $`L_{UV}`$ and a mass of $`M_{bh}`$ is given by:

$$v_{wind}=\left[2GM_{bh}\left(\mathrm{\Gamma }_f\frac{L_{UV}}{L_{Edd}}1\right)\left(\frac{1}{R_{in}}\frac{1}{R}\right)\right]^{1/2},$$
(1)
where $`L_{Edd}`$ is the Eddington luminosity, $`\mathrm{\Gamma }_f`$ is the force multiplier (see the discussion of $`\mathrm{\Gamma }_f`$ in Laor & Brandt 2002), $`R_{in}`$ is the radius at which the wind is launched from the disk, and $`R`$ is the distance of the accelerated portion of the flow from the central source. In Figure 3 we plot wind velocity versus radius for material launched at radii of 2 $`\times `$ 1017 cm, 5 $`\times `$ 1017 cm and 1 $`\times `$ 1018 cm. We have assumed $`\mathrm{\Gamma }_f`$ = 100 (e.g., Arav, Li, & Begelman 1994), $`L_{UV}`$ = 4 $`\times `$ 1046 erg s-1, $`L_{Bol}`$ = 2 $`\times `$ 1047 erg s-1, and $`L_{Bol}`$/$`L_{Edd}`$ = 0.1. Simulations performed by Proga et al. (2000) for a disk accreting onto a 108 $`M_{}`$ black hole yield a minimum launching radius for the UV absorber of $``$ 1016 cm. Scaling this result for the likely black hole mass of APM 08279+5255 of $``$$`\times `$ 1010 $`M_{}`$, we estimate a minimum launching radius for the UV absorber of $``$$`\times `$ 1017 cm for this luminous quasar. From a qualitative perspective our velocity curves indicate that the wind reaches nearly its terminal velocity close to the launching radius. A possible explanation of the relatively large velocities of the X-ray BALs compared to the UV BALs is that the material creating the X-ray BALs is launched at smaller radii; the relatively small launching radii implied are consistent with the higher degree of ionization needed to produce the observed absorption lines if they are due to Fe xxv and/or Fe xxvi. A rigorous calculation of the velocity of the X-ray BAL wind is beyond the scope of this letter. We note, however, that the largest unknown in this estimation is the value of $`\mathrm{\Gamma }_f`$, which will depend on the ionization state and velocity structure of the gas. If the observed X-ray absorption is due to Fe xxv, the high ionization parameter of this gas indicates that only heavier metals will still have any electrons. In this case, the dominant radiation pressure may be provided by X-rays rather than UV photons. Specifically, such highly ionized gas will be driven primarily by bound-free absorption and Compton scattering, though considerable non-thermal broadening may cause bound-bound absorption to contribute significantly as well (e.g., Chelouche & Netzer 2001; D. Chelouche 2002, private communication). A comparison between the recombination time-scale of the ionized wind, $`t_{recomb}`$, and the travel-time, $`t_{travel}=_{R_{in}}^{R_{out}}v_{wind}^1𝑑R`$, for the gas to reach a certain distance from the launching radius can constrain the location of the material making the X-ray BALs. For $`t_{recomb}`$ $``$ $`t_{travel}`$ we expect the X-ray BAL material to be at small radii (near the launching radius) to account for the high ionization. If $`t_{recomb}`$ $``$ $`t_{travel}`$ the X-ray BAL can be located significantly away from the launching radius. The recombination time-scale for Fe xxv is $`t_{recomb}`$ $`3\times 10^4Z^2T_5^{1/2}n_9^1`$ s, where $`T=10^5T_5`$ K is the electron temperature and $`n=10^9n_9`$ cm-3 is the electron number density (Allen 1973). For a range of electron densities of 1 $`\times `$ 107 cm-3 to 1 $`\times `$ 1010 cm-3 (hydrodynamical models of line-driven disk winds by Proga et al. 2000 predict electron number densities at the base of the wind of 5 $`\times `$ 107 cm-3 to 5 $`\times `$ 109 cm-3) we find the recombination time-scales to range between 4.4 $`\times `$ 103 s and 4.4 s. For a launching radius of 2 $`\times `$ 1016 cm the amount of time needed for the radiatively driven gas to reach a distance of 5 $`\times `$ 1016 cm from the launching radius is $``$ 4 $`\times `$ 106 s. We conclude that $`t_{recomb}`$ $``$ $`t_{travel}`$ implying that the X-ray BAL material is located at relatively small radii ( $`<`$ 2 $`\times `$ 1017 cm ) near the launching radius of the wind. Again this geometry explains both the high velocity of the observed X-ray BALs and the high ionization needed to obtain Fe xxv or Fe xxvi.

Using a curve of growth analysis (Spitzer 1978) we estimated the hydrogen column densities implied by the observed equivalent widths of the two absorption lines at 8.05 and 9.79 keV. Assuming the ion species responsible for the X-ray absorption in both lines is Fe xxv and $`b`$ parameters of the order of the observed widths of the lines ($`b=\sqrt{2}\sigma _u`$, where $`\sigma _u`$ is the velocity width of the line), we calculate that the column densities of the absorbers are $`N_{Fe\mathrm{XXV}abs1}`$ $``$ (3.4$`{}_{}{}^{+1.9}{}_{0.7}{}^{}`$) $`\times `$ 1018 cm-2 and $`N_{Fe\mathrm{XXV}abs2}`$ $``$ (3.8$`{}_{}{}^{+2.9}{}_{1.7}{}^{}`$) $`\times `$ 1018 cm-2, respectively. For no ionization correction and assuming solar abundances, the implied total hydrogen column densities of these absorbers are $`N_{Habs1}`$ $``$ (1.0$`{}_{}{}^{+0.6}{}_{0.2}{}^{}`$) $`\times `$ 1023 cm-2 and $`N_{Habs2}`$ $``$ (1.1$`{}_{}{}^{+0.9}{}_{0.5}{}^{}`$) $`\times `$ 1023 cm-2, respectively. We emphasize that there are significant limitations with the present curve of growth analysis; the absorption lines may contain multiple unresolved components implying that the equivalent widths and $`b`$ parameters used should be considered as upper limits. In addition, the velocity widths estimated from fits of Gaussian lines to observed absorption features can only be used to derive $`b`$ parameters when the absorber is optically thin. It is not clear from the present data if the intrinsic absorber which attenuates the low-energy continuum and the absorber responsible for the absorption lines are the same. The models adopted in Table 2 assume neutral absorption at $`z=3.91`$. For an ionized absorber or for the case where there is partial covering, one expects the estimated hydrogen column density to be even larger than the value estimated assuming a neutral absorber (i.e., a fit to the spectrum of APM 08279+5255 with an ionized absorber having an ionization parameter of $`U=1`$ yields a column density of $`N_\mathrm{H}`$ = 7.5 $`\times `$ 1022 cm-2). We note that the low-energy absorption could include overlapping BALs from H-like and He-like ions of Mg, Si, and S that perhaps could still survive along with the highly ionized H-like and He-like ions of Fe (eg., Kallman & Bautista 2001). Based on our estimated column densities of the X-ray BALs, we calculated the strengths of the associated absorption edges of Fe xxv (Fe xxvi) to be $`\tau _{Fe\mathrm{XXV}}`$ $``$ 0.07($`\tau _{Fe\mathrm{XXVI}}`$ $``$ 0.04). We added these absorption edges to our spectral model for APM 08279+5255 (fit 3 of Table 2) and found that we do not expect them to be detectable, consistent with the data.

The observed relativistic velocities, crude estimates of the column densities, and locations of the X-ray BALs allow us to place constraints on the mass-outflow rate for APM 08279+5255. We estimated the mass-outflow rate as a function of the distance $`R`$ to the absorber for $`R/\mathrm{\Delta }R`$ ranging from 1–10, where $`\mathrm{\Delta }R`$ is the thickness of the absorber. We assumed a hydrogen column density of $`N_\mathrm{H}`$ = 1 $`\times `$ 1023 cm-2, a covering fraction of 0.2, and a wind velocity of $`0.2c`$. To obtain a reasonable mass-outflow rate (e.g., Proga et al. 2000) of $`<`$ 1 M year-1 the radial location of the gas creating the X-ray BALs must be less than $``$ 1017 cm which is consistent with the radius implied from the observed high velocities and ionization states of the X-ray BALs.

To summarize, we have reported on the discovery of the first X-ray BALs in the gravitationally lensed quasar APM 08279+5255. The energies of the two observed absorption features of 8.05 keV and 9.79 keV (rest frame) suggest the presence of two distinct absorption systems with velocities of $``$ $`0.2c`$ and $``$ $`0.4c`$, respectively. The combination of estimated short recombination time-scales for Fe xxv and/or Fe xxvi and the observed relativistic velocities suggest that the X-ray absorbers are launched at radii of $`<`$ 2 $`\times `$ 1017 cm. Curve of growth estimates imply column densities of the two X-ray BALS in APM 08279+5255 of the order of 1 $`\times `$ 1023 cm-2. One of the key implications of our results is that X-ray BALs appear to be located within the UV BAL region and may therefore represent the shielding gas proposed in several theoretical studies of line-driven disk winds (e.g., Murray et. al. 1995; Proga et al. 2000). We expect future follow-up observations of APM 08279+5255 with the *Chandra* high-energy transmission grating and the *XMM-Newton* RGS to identify the absorbing ions and resolve the X-ray absorption features into multiple components allowing for tighter constraints of the properties of X-ray BALs. We also plausibly expect variability of the absorption-line profiles over short time-scales of $``$ days based on our estimates of the launching radii of the X-ray absorbers.

During the review of this paper, a related paper was posted on the ApJL web site by Hasinger, Schartel, & Komossa (2002). They report the detection of an ionized Fe K edge in APM 08279+5255 with *XMM-Newton*. A visual comparison between the *XMM-Newton* and *Chandra* spectra of APM 08279+5255 suggests the presence of the two absorption features in both cases; however, the equivalent widths of the absorption features appear to be reduced during the deep *XMM-Newton* observation. The edge model adopted in the analysis of the *XMM-Newton* spectrum of APM 08279+5255 does not provide an acceptable fit to the *Chandra* spectrum of this object. This may imply significant variability of the X-ray BALs as suggested in our paper.

We thank Michael Eracleous and Doron Chelouche for useful discussions and suggestions. We acknowledge financial support from NASA grants NAS 8-38252 and NAS 8-01128. WNB acknowledges financial support from NASA LTSA grant NAG5-8107 and NASA grant NAG5-9932. SCG acknowledges financial support from NASA GSRP grant NGT5-50277 and from the Pennsylvania Space Grant Consortium.

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| TABLE 1 | | | | | | | |
| --- | --- | --- | --- | --- | --- | --- | --- |
| Log of Observations of APM 08279+5255 | | | | | | | |
| Observation | Obsid | Exposure | $`R_\mathrm{A}`$a | $`R_\mathrm{B}`$a | $`R_\mathrm{C}`$a | $`R_{\mathrm{tot}}`$b | $`R_{\mathrm{Bkg}}`$c |
| Date |  | Time |  |  |  |  |  |
|  |  | (s) | 10-2 cnts s-1 | 10-2 cnts s-1 | 10-2 cnts s-1 | 10-2 cnts s-1 | 10-6 cnts s-1 pixel-1 |
| 2000 Oct 11 | 1643 | 9,137 | $`\mathrm{}\mathrm{}\mathrm{}`$d | $`\mathrm{}\mathrm{}\mathrm{}`$d | $`\mathrm{}\mathrm{}\mathrm{}`$d | 10.96 $`\pm `$ 0.34 | 1.68 $`\pm `$ 0.22 |
| 2002 Feb 24 | 2979 | 88,817 | 3.1 $`\pm `$ 0.07 | 2.8 $`\pm `$ 0.06 | 0.66 $`\pm `$ 0.07 | 6.56 $`\pm `$ 0.09 | 0.99 $`\pm `$ 0.05 |

NOTES:
a $`R_\mathrm{A}`$, $`R_\mathrm{B}`$ and $`R_\mathrm{C}`$ are the event rates for images A, B and C estimated from a two-dimensional fit to the *Chandra* image of APM 08279+5255. Only events with standard *ASCA* grades 0,2,3,4,6 and with energies from 0.2–10 keV were used in the binned image.

b $`R_{\mathrm{tot}}`$ is the detected event rate from APM 08279+5255 extracted from a circular region centered on the midpoint of images A and B with a radius of 3′′. Only events with standard *ASCA* grades 0,2,3,4,6 and with energies from 0.2–10 keV were extracted.

c $`R_{\mathrm{Bkg}}`$ is the detected background event rate per ACIS pixel (1 ACIS pixel = 0$`^{\prime \prime }.`$492) extracted from an annulus centered on APM 08279+5255 with inner and outer radii of 10′′ and 30′′, respectively. Only events with standard *ASCA* grades 0,2,3,4,6 and with energies from 0.2–10 keV were extracted.

d It was not possible to determine the individual count rates for the first observation of APM 08279+5255 due to the low S/N and the presence of moderate photon pile-up.

| TABLE 2 | | | |
| --- | --- | --- | --- |
| RESULTS FROM FITS TO THE COMBINED | | | |
| SPECTRUM OF ALL IMAGES OF APM 08279+5255 | | | |
| Fita | Model | Parameterb | Valuec |
| 1 | Power-Law (PL) and | $`\mathrm{\Gamma }_{AB}`$ | 1.72$`{}_{}{}^{+0.03}{}_{0.06}{}^{}`$ |
|  | neutral absorption at | $`N_{\mathrm{H},\mathrm{AB}}`$ | (6.0$`{}_{}{}^{+0.8}{}_{0.8}{}^{}`$) $`\times `$ 1022 cm-2 |
|  | source. | $`\chi ^2/\nu `$ | 182.1/109 |
|  |  | $`P\left(\chi ^2/\nu \right)`$d | 1.4 $`\times `$ 10-5 |
| 2 | PL, neutral absorption | $`\mathrm{\Gamma }_{AB}`$ | 1.73$`{}_{}{}^{+0.06}{}_{0.06}{}^{}`$ |
|  | at source, and one | $`N_{\mathrm{H},\mathrm{AB}}`$ | (6.4$`{}_{}{}^{+0.8}{}_{0.9}{}^{}`$) $`\times `$ 1022 cm-2 |
|  | Gaussian absorption line | Eabs1 | 8.05$`{}_{}{}^{+0.18}{}_{0.07}{}^{}`$ keV |
|  | at source. | $`\sigma _{abs1}`$ | $`<`$ 0.140 keV |
|  |  | EWabs1 | 0.23$`{}_{}{}^{+0.06}{}_{0.07}{}^{}`$ keV |
|  |  | $`\chi ^2/\nu `$ | 146.9/106 |
|  |  | $`P\left(\chi ^2/\nu \right)`$d | 5.3 $`\times `$ 10-5 |
| 3 | PL, neutral absorption | $`\mathrm{\Gamma }_{AB}`$ | 1.72$`{}_{}{}^{+0.06}{}_{0.05}{}^{}`$ |
|  | at source, and two | $`N_{\mathrm{H},\mathrm{AB}}`$ | (6.7$`{}_{}{}^{+0.9}{}_{0.8}{}^{}`$)$`\times `$ 1022 cm-2 |
|  | Gaussian absorption lines | Eabs1 | 8.05$`{}_{}{}^{+0.10}{}_{0.08}{}^{}`$ keV |
|  | at source. | $`\sigma _{abs1}`$ | $`<`$ 0.140 keV |
|  |  | EWabs1 | 0.24$`{}_{}{}^{+0.06}{}_{0.07}{}^{}`$ keV |
|  |  | Eabs2 | 9.79$`{}_{}{}^{+0.20}{}_{0.19}{}^{}`$ keV |
|  |  | $`\sigma _{abs2}`$ | 0.41$`{}_{}{}^{+0.19}{}_{0.16}{}^{}`$ keV |
|  |  | EWabs2 | 0.43$`{}_{}{}^{+0.17}{}_{0.13}{}^{}`$ keV |
|  |  | $`\chi ^2/\nu `$ | 106.7/103 |
|  |  | $`P\left(\chi ^2/\nu \right)`$d | 0.41 |

NOTES-
a All model fits include fixed, Galactic absorption of $`N_\mathrm{H}=3.9\times 10^{20}`$ cm-2 (Stark et al. 1992).
b All absorption-line parameters are calculated for the rest frame.
c All errors are for 90% confidence with all parameters taken to be of interest except absolute normalization.
d $`P(\chi ^2/\nu )`$ is the probability of exceeding $`\chi ^2`$ for $`\nu `$ degrees of freedom.