期刊
MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING
卷 27, 期 -, 页码 368-379出版社
ELSEVIER SCI LTD
DOI: 10.1016/j.mssp.2014.06.054
关键词
Filled skutterudite UFe4P12; Ab initio; Elastic properties; Thermodynamic properties; Electronic properties
We present a theoretical study of structural, elastic, thermodynamic, and electronic properties of the uranium filled skutterudite UFe4P12. We use the full potential linear muffin-Lin orbital (FP-LMTO) method in which the local density approximation (LDA) is used for the exchange correlation (XC) potential. The lattice parameter at equilibrium, the bulk modulus, its pressure derivative, the elastic constants and the band structure energy or the tilled skutterudite UFe4P12 are calculated and systematically compared to available theoretical and experimental data. Herein, we use the total energy variation as function of strain technique to determine independent elastic constants and their pressure dependence. Furthermore, using quasi-harmonic Debye model with phonon effects, the effect of pressure P and temperature Ton the lattice parameter, bulk modulus, thermal expansion coefficient, Debye temperature and the heat capacity of UFe4P12 are investigated for the first time. Band structure of UFe4P12 indicates a tendency of forming a pseudo-gap that appears above the Fermi level at F point. This is a unique characteristic of skutterudite, especially when a single phosphorous p-band crosses the Fermi level The crossing band is, indeed, pushed down by the repulsion of Uf-resonance states. (C) 2014 Elsevier Ltd. All rights reserved.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据