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

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 Ber...

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Bibliographic Details
Published in:	Computer physics communications Vol. 184; no. 3; pp. 647 - 651
Main Authors:	Ahmed, S.J., Kivinen, J., Zaporzan, B., Curiel, L., Pichardo, S., Rubel, O.
Format:	Journal Article
Language:	English
Published:	Elsevier B.V 01-03-2013
Subjects:	Berry phase Computer programs Crystal structure Density Density functional theory Effective charge Linearized augmented plane wave Packages Plane waves Polarization Software Spontaneous Polarization Density functional theory Linearized augmented plane wave Effective charge Berry phase
Online Access:	Get full text
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Summary:	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.
Bibliography:	ObjectType-Article-1 SourceType-Scholarly Journals-1 ObjectType-Feature-2 content type line 23
ISSN:	0010-4655 1879-2944
DOI:	10.1016/j.cpc.2012.10.028