Phonons and electron-phonon interaction by linear-response theory within the LAPW method -: art. no. 184306

被引：10
|
作者：
Kouba, R
Taga, A
Ambrosch-Draxl, C
Nordström, L
Johansson, B
机构：
[1] Graz Univ, Inst Theoret Phys, A-8010 Graz, Austria
[2] Uppsala Univ, Condensed Matter Theory Grp, Uppsala, Sweden
来源：
PHYSICAL REVIEW B | 2001年 / 64卷 / 18期
关键词：
D O I：
10.1103/PhysRevB.64.184306
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
We present a calculation of phonon frequencies and electron-phonon coupling constants obtained from linear-response (LIZ) theory within the full-potential linearized augmented plane-wave (LAPW) method. We provide a formalism which allows us to treat LR theory in an all-electron manner. For the electron-phonon coupling matrix elements we include all correction terms, either arising due to the variational solution of the Kohn-Sham equations or due to the LAPW specific basis set. The method is applied to bee sulfur and hcp beryllium. Our LR results are in excellent agreement with data obtained by the supercell approach.
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页数：9
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