TRENDS IN BULK MODULI FROM 1ST-PRINCIPLES TOTAL-ENERGY CALCULATIONS

被引：24

作者：

MORUZZI, VL

MARCUS, PM

机构：

[1] IBM Research Division, Thomas J. Watson Research Center, Yorktown Heights, NY 10598

来源：

PHYSICAL REVIEW B | 1993年 / 48卷 / 10期

关键词：

D O I：

10.1103/PhysRevB.48.7665

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We show that bulk moduli, determined from first-principles total-energy electronic calculations using the local-spin-density and atomic-sphere approximations in cubic structures, are in remarkable agreement with experiment for all of the nonmagnetic, ferromagnetic, and antiferromagnetic 3d and 4d transition and noble metals. Good agreement with experiment is achieved without relativistic corrections which, by themselves, introduce sizable errors in calculated bulk moduli.

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页码：7665 / 7667

页数：3

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