Locally Self-Consistent Green’s Function Method and Its Application in the Theory of Random Alloys

An impl ementat ion of the coherent potent ial approxima tion (CPA) is car ried out with in t he frameworks of th e exact m uffi n-tin orbitals (EMTO ) t heory. Dur ing t he self-consiste nt it erat ions t he Poisson equation is solved using th e sph erical cell approximati on, and th e charge t ransfer between alloy components is t rea ted with in th e screened impurity model. Th e t ot al energy is calculated using t he full charge density (FC D) techniqu e. The FCD-EMTO-CPA meth od is suitable for accura te det ermin ati on of t he electro nic st ruct ure and tot al energy of complete ly random alloys with a substitu t ional disord er on any kind of underlying crystal lattice. The accuracy of t he meth od is demonstrated through t est calculat ions performed on face centered cubic (f cc), bod y centered cubic (bee), and hexagonal close packed (hcp) Cu-Zn bin ary alloys.

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Coherent Potential Approximation Within the Exact Muffin-Tin Orbitals Theory

Vitos

Abrikosov

Johansson

Complex Inorganic Solids

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Locally Self-Consistent Green’s Function Method and Its Application in the Theory of Random Alloys

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Coherent Potential Approximation Within the Exact Muffin-Tin Orbitals Theory

Coherent Potential Approximation Within the Exact Muffin-Tin Orbitals Theory

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