Implementation of Density-Functional Perturbation Theory within ABINIT: Projector Augmented-Waves and Spin-Orbit

被引：3

作者：

Gonze, X. ^{[1
]}

Verstraete, M. ^{[2
]}

Audouze, C. ^{[3
]}

Torrent, M. ^{[4
]}

Jollet, F. ^{[4
]}

机构：

[1] Catholic Univ Louvain, Unite PCPM, Croix Sud 1, B-1348 Louvain, Belgium

[2] Univ Liege, Liege, Belgium

[3] Ecole Cent Paris, Grande Voie Vignes, F-92295 Chatenay Malabry, France

[4] CEA, DAM, DIF, F-91297 Arpajon, France

来源：

INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2009 (ICCMSE 2009) | 2012年 / 1504卷

关键词：

First-principles Phonons; Projector Augmented-Waves; LATTICE-DYNAMICS; LINEAR-RESPONSE; PHONONS;

D O I：

10.1063/1.4771852

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

Vibrational properties of solids can be efficiently computed in a framework that combines density-functional theory and perturbation theory, called density-functional perturbation theory (DFPT). Recently, we have formulated DFPT for the projector-augmented wave (PAW) methodology, and we present a brief account of this work. The large effect of spin-orbit coupling on vibrational properties of Bi, Pb, and lead chalcogenides (PbS, PbSe, and PbTe) is also presented.

引用

页码：944 / 947

页数：4

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