k center dot p formula for use with linearized augmented plane waves

Shishidou  T; Oguchi  T

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k center dot p formula for use with linearized augmented plane waves

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摘要

We provide k center dot p formalism within the full-potential linearized augmented plane-wave (LAPW) method. Unlike the pure plane waves, the LAPW functions do not behave trivially in moving from k to k+q and their incompleteness as a basis set should be taken into account. Derivatives of the sphere matching coefficients play the key role, for which we find a simple formula. Concrete formula for the k center dot p matrix elements is derived and numerically tested. Generalized second-order perturbation theory allowing for a degenerate case is presented and the literally exact electronic band gradients and curvatures are accessible.

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《Physical review, B. Condensed matter and materials physics》 |2008年第24期|245107-1-245107-13-0|共13页
作者
Shishidou T; Oguchi T;
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作者单位

[Shishidou, T;

Oguchi, T] Hiroshima Univ, ADSM, Higashihiroshima 7398530, Japan;

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原文格式 PDF
正文语种英语
中图分类固体物理学;
关键词
APW calculations; k; p calculations; perturbation theory; ELECTRONIC-STRUCTURE; PERTURBATION-THEORY; BAND-STRUCTURE; ALL-ELECTRON; BULK SOLIDS; SURFACES; EQUATION; PBTE;

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k center dot p formula for use with linearized augmented plane waves

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