Ab initio study of the structural, phonon, elastic and thermodynamic properties of the ordered Ge0.5Sn0.5 cubic alloy under high pressure
作者： Xudong Zhang , Caihong Ying , Shanyu Quan , Guimei Shi , Zhijie Li
DOI: 10.1016/J.COMMATSCI.2012.02.004
关键词:
摘要: Abstract A theoretical investigation on the structural, phonon, elastic and thermodynamic properties of ordered Ge 0.5 Sn cubic alloy has been conducted using norm-conserving psudopotentials within local density approximation in frame functional theory (DFT) perturbation (DFPT) ABINIT code. We present that zinc-blende phase keeps dynamically stable until 9 GPa. The constants quantities as a function pressure temperature are also reported.
elsevier.com
sci-hub.se 参考文章(32)
M. S. Miao, Walter R. L. Lambrecht, Unified path for high-pressure transitions of SiC polytypes to the rocksalt structure Physical Review B. ,vol. 68, ,(2003) , 10.1103/PHYSREVB.68.092103
M.A. Blanco, E. Francisco, V. Luaña, GIBBS: isothermal-isobaric thermodynamics of solids from energy curves using a quasi-harmonic Debye model☆ Computer Physics Communications. ,vol. 158, pp. 57- 72 ,(2004) , 10.1016/J.COMPHY.2003.12.001
Yu-Ping Lu, Duan-Wei He, Jun Zhu, Xiang-Dong Yang, First-principles study of pressure-induced phase transition in silicon carbide Physica B-condensed Matter. ,vol. 403, pp. 3543- 3546 ,(2008) , 10.1016/J.PHYSB.2008.05.028
J.H Krieger, A.M Panich, A.R Semenov, Ultraslow motion of domain wall in channel inclusion compound studied by means of NMR cross-relaxation Solid State Communications. ,vol. 120, pp. 69- 72 ,(2001) , 10.1016/S0038-1098(01)00337-4
R Khenata, H Baltache, M Sahnoun, M Driz, M Rérat, B Abbar, Full potential linearized augmented plane wave calculations of structural and electronic properties of GeC, SnC and GeSn Physica B-condensed Matter. ,vol. 336, pp. 321- 328 ,(2003) , 10.1016/S0921-4526(03)00298-9
T. Brudevoll, D. S. Citrin, N. E. Christensen, M. Cardona, Calculated band structure of zinc-blende-type SnGe. Physical Review B. ,vol. 48, pp. 17128- 17137 ,(1993) , 10.1103/PHYSREVB.48.17128
M. S. Miao, Margarita Prikhodko, Walter R. L. Lambrecht, Changes of the geometry and band structure of SiC along the orthorhombic high-pressure transition path between the zinc-blende and rocksalt structures Physical Review B. ,vol. 66, pp. 064107- ,(2002) , 10.1103/PHYSREVB.66.064107
Cesar RS Da Silva, P Venezuela, Antônio JR da Silva, Adalberto Fazzio, None, Theoretical investigation of the pressure induced cubic-diamond-β-tin phase transition in the Si0.5Ge0.5 Solid State Communications. ,vol. 120, pp. 369- 373 ,(2001) , 10.1016/S0038-1098(01)00407-0
M. Flórez, J. M. Recio, E. Francisco, M. A. Blanco, A. Martín Pendás, First-principles study of the rocksalt–cesium chloride relative phase stability in alkali halides Physical Review B. ,vol. 66, pp. 144112- ,(2002) , 10.1103/PHYSREVB.66.144112
M. Sahnoun, R. Khenata, H. Baltache, M. Rérat, M. Driz, B. Bouhafs, B. Abbar, First-principles calculations of optical properties of GeC, SnC and GeSn under hydrostatic pressure Physica B-condensed Matter. ,vol. 355, pp. 392- 400 ,(2005) , 10.1016/J.PHYSB.2004.11.067