TOTAL-ENERGY CALCULATIONS USING A GRADIENT-EXPANDED KINETIC-ENERGY FUNCTIONAL

被引：37

作者：

GOVIND, N ^{[1
]}

WANG, J ^{[1
]}

GUO, H ^{[1
]}

机构：

[1] UNIV HONG KONG,DEPT PHYS,HONG KONG,HONG KONG

来源：

PHYSICAL REVIEW B | 1994年 / 50卷 / 15期

关键词：

D O I：

10.1103/PhysRevB.50.11175

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Using an approximate kinetic-energy functional, we have performed total-energy calculations on hulk and surface Si. The scheme is based on the Thomas-Fermi-von Weizsacker approximation of the kinetic-energy functional. The method is applied to the ground-state configuration of c-Si and H/Si(100) surfaces. The results are compared with those of experiments and detailed Kohn-Sham-Car-Parrinello-type calculations. Encouraging agreement is found. We also compare our results with those obtained using the simpler Thomas-Fermi form of the kinetic-energy functional. In general, the von Weisacker correction improves the results.

引用

页码：11175 / 11178

页数：4

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