BerryPI: A software for studying polarization of crystalline solids with WIEN2k density functional all-electron package

被引：51

作者：

Ahmed, S. J. ^{[1
]}

Kivinen, J.

Zaporzan, B.

Curie, L.

Pichardo, S.

Rubel, O.

机构：

[1] Thunder Bay Reg Res Inst, Thunder Bay, ON, Canada

来源：

COMPUTER PHYSICS COMMUNICATIONS | 2013年 / 184卷 / 03期

基金：

加拿大自然科学与工程研究理事会;

关键词：

Berry phase; Density functional theory; Linearized augmented plane wave; Polarization; Effective charge; BORN EFFECTIVE CHARGES; 1ST-PRINCIPLES; SCIENCE;

D O I：

10.1016/j.cpc.2012.10.028

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

We present a module that enables computation of polarization using density functional theory based on the full potential linearized augmented plane wave package WIEN2k. The theoretical background of deriving microscopic polarization of materials using the modern theory of polarization (geometric Berry phase approach) is reviewed. The software is validated and then applied to determine spontaneous polarization and Born effective charges of several crystal structures, which are commonly studied theoretically and experimentally. (c) 2012 Elsevier B.V. All rights reserved.

引用

页码：647 / 651

页数：5

共 29 条

[1] Polarization-based calculation of the dielectric tensor of polar crystals [J].