Ab initio phonon dispersion relations of α-Ga

被引：0
|
作者：
Spagnolatti, I
Bernasconi, M
机构：
[1] Univ Studi Milano Bicocca, Dipartimento Sci Mat, I-20125 Milan, Italy
[2] Univ Studi Milano Bicocca, Ist Nazl Fis Mat, I-20125 Milan, Italy
来源：
EUROPEAN PHYSICAL JOURNAL B | 2003年 / 36卷 / 01期
关键词：
D O I：
10.1140/epjb/e2003-00320-3
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
We present the ab initio phonon dispersion relations of alpha-Ga. The calculations are carried out within density functional perturbation theory by using either norm-conserving pseudopotential and 4s and 4p electrons in the valence or ultrasoft pseudopotential and 3d electrons in the valence as well. The inclusion of 3d electrons in the valence turned out to be necessary to better reproduce the experimental frequencies of the stretching modes of the Ga-2 dimers present in the alpha-Ga structure.
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页码：87 / 90
页数：4
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