Method to extract anharmonic force constants from first principles calculations

被引：308

作者：

Esfarjani, Keivan ^{[1
]}

Stokes, Harold T. ^{[2
]}

机构：

[1] Univ Calif Santa Cruz, Dept Phys, Santa Cruz, CA 95064 USA

[2] Brigham Young Univ, Dept Phys, Provo, UT 84602 USA

来源：

PHYSICAL REVIEW B | 2008年 / 77卷 / 14期

关键词：

D O I：

10.1103/PhysRevB.77.144112

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

A method for extracting force constants (FCs) from first principles is introduced. In principle, provided that forces are accurate enough, it can extract harmonic as well as anharmonic FCs up to any neighbor shell. Symmetries of the FCs as well as those of the lattice are used to reduce the number of parameters to be calculated. The results are illustrated for the case of the Lennard-Jones potential, wherein forces are exact and FCs can be analytically calculated, and Si in the diamond structure. The latter are compared to the previously calculated harmonic FCs.

引用

页数：7

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