Generalized-gradient-functional treatment of strain in density-functional perturbation theory

被引：13
作者：
Hamann, DR [1 ]
Rabe, KM
Vanderbilt, D
机构：
[1] Rutgers State Univ, Dept Phys & Astron, Piscataway, NJ 08854 USA
[2] Bell Labs, Lucent Technol, Murray Hill, NJ 07974 USA
[3] Mat Sim Res LLC, Murray Hill, NJ 07974 USA
来源：
PHYSICAL REVIEW B | 2005年 / 72卷 / 03期
关键词：
D O I：
10.1103/PhysRevB.72.033102
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
The direct calculation of elastic and piezoelectric tensors utilizing density-functional perturbation theory has been extended to encompass generalized-gradient-approximation functionals. Expressions for the first- and second-order exchange-correlation potentials and energies are found to have structures particular to the strain perturbation.
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页数：4
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