Energy dependence of exact muffin-tin-orbital structure constants

被引：14

作者：

Kissavos, A. E. ^{[1
]}

Vitos, L.

Abrikosov, I. A.

机构：

[1] Linkoping Univ, Dept Phys Chem & Biol, SE-58183 Linkoping, Sweden

[2] Royal Inst Technol, Dept Mat Sci & Engn, SE-10044 Stockholm, Sweden

[3] Uppsala Univ, Dept Phys, Condensed Matter Theory Grp, S-75121 Uppsala, Sweden

[4] Res Inst Solid State Phys & Opt, H-1525 Budapest, Hungary

来源：

PHYSICAL REVIEW B | 2007年 / 75卷 / 11期

关键词：

D O I：

10.1103/PhysRevB.75.115117

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We investigate the energy dependence of the exact muffin-tin-orbital slope matrix in the complex energy plane. Analytic expressions for the asymptotic behavior of the slope matrix and its first energy derivative for large imaginary energies are given. We demonstrate that a two-center Taylor type expansion of the slope matrix accurately reproduces the exact values within a complex energy range covering the usual energy window used in electronic structure calculations. As an application, we study the composition dependence of the lattice parameters of the MgY binary system, a candidate material for hydrogen storage applications.

引用

页数：11

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