FULL-POTENTIAL LINEAR-MUFFIN-TIN-ORBITAL METHOD FOR CALCULATING TOTAL ENERGIES AND FORCES

被引：332

作者：

SAVRASOV, SY ^{[1
]}

SAVRASOV, DY ^{[1
]}

机构：

[1] PN LEBEDEV PHYS INST, MOSCOW, USSR

来源：

PHYSICAL REVIEW B | 1992年 / 46卷 / 19期

关键词：

D O I：

10.1103/PhysRevB.46.12181

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We present an efficient scheme for including full-potential terms in the linear-muffin-tin-orbital method. It is based on direct evaluation of the integrals in the intersitial region by partitioning crystalline space into atomic-cell envelopes and using one-center spherical harmonics expansions. This leads to a fast and accurate method for ab initio total-energy frozen-phonon calculations. The formulation for atomic forces is also given in this framework. Test results for phonon frequencies in a semiconductor, a transition metal, and a simple metal obtained from both the total-energy and force calculations are presented and found to be in good agreement with experiments.

引用

页码：12181 / 12195

页数：15

共 37 条

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