STRUCTURAL, ELECTRONIC AND PHONON PROPERTIES OF LaX COMPOUNDS (X = P, As)

被引：4
|
作者：
Ugur, Goekay [1 ]
Ugur, Sule [1 ]
Erkisi, Aytac [2 ]
Soyalp, Fethi [3 ]
机构：
[1] Gazi Univ, Fen Edebiyat Fak, Fiz Bolumu, TR-06500 Ankara, Turkey
[2] Hacettepe Univ, Muhendislik Fak, Fiz Muhendisligi Bolumu, TR-06800 Ankara, Turkey
[3] Yuzuncu Yil Univ, Fen Edebiyat Fak, Fiz Bolumu, TR-65080 Van, Turkey
来源：
INTERNATIONAL JOURNAL OF MODERN PHYSICS B | 2008年 / 22卷 / 28期
关键词：
Electronic structure; phonon dispersion; LaP; LaAs;
D O I：
10.1142/S0217979208049200
中图分类号：
O59 [应用物理学];
学科分类号：
摘要：
The structural, electronic and phonon properties of the LaP and LaAs compounds in NaCl (B1) and CsCl (B2) structures are studied by means of density functional theory within the generalized gradient approximation. The calculated lattice constants, static bulk modulus and first-order pressure derivative of the bulk modulus are reported in both B1 and B2 structures and compared with previous experimental and theoretical calculations. Band structure and density of states calculations are carried out for LaP and LaAs. Then, a linear-response approach to the density functional theory is used to derive the phonon frequencies and density of states.
引用
收藏
页码：5027 / 5033
页数：7
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