TOTAL-ENERGY CALCULATIONS OF SOLID H, LI, NA, K, RB, AND CS - COMMENT

被引：10

作者：

BOETTGER, JC

TRICKEY, SB

NOBEL, JA

机构：

[1] UNIV CALIF LOS ALAMOS SCI LAB,CTR MAT SCI,LOS ALAMOS,NM 87545

[2] UNIV FLORIDA,DEPT PHYS,QUANTUM THEORY PROJECT,GAINESVILLE,FL 32611

[3] UNIV FLORIDA,DEPT CHEM,GAINESVILLE,FL 32611

来源：

PHYSICAL REVIEW B | 1992年 / 45卷 / 13期

关键词：

D O I：

10.1103/PhysRevB.45.7503

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The presentation of recent augmented-plane-wave calculations of alkali-metal equilibrium crystal structures by Sigalas et al. [Phys. Rev. B 42, 11 637 (1990)] ignored what is known from both non-muffin-tin- (all-electron and pseudopotential) and muffin-tin-orbital calculations about the ground-state symmetry of those metals, and in some instances contradicted it. To illustrate the problem we give a thorough summary of the situation in Li, with brief remarks on other systems.

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页码：7503 / 7506

页数：4

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