Ab initio study of some fundamental physical properties of the cubic inverse-perovskite Mn3ZnC and Mn3GeC

被引：5
作者：
Bouhemadou, A. [1 ,2 ]
Ghebouli, M. A. [3 ]
Ugur, G. [4 ]
Ugur, S. [4 ]
Ghebouli, B.
Khenata, R. [2 ,5 ]
Bin-Omran, S. [2 ]
机构：
[1] Univ Setif, Dept Phys, Lab Developing New Mat & Their Characterizat, Fac Sci, Setif 19000, Algeria
[2] King Saud Univ, Dept Phys, Fac Sci, Riyadh 11451, Saudi Arabia
[3] Univ Ctr Bordj Bou Arreridj, Dept Phys, Bordj Bou Arreridj 34000, Algeria
[4] Gazi Univ, Dept Phys, Fac Sci, TR-06500 Ankara, Turkey
[5] Univ Mascara, Lab Phys Quant & Modelisat Math LPQ3M, Dept Technol, Mascara 29000, Algeria
来源：
COMPUTATIONAL MATERIALS SCIENCE | 2012年 / 58卷
关键词：
A; Inverse-perovskite; B. Ab initio calculation; D. Electronic structure; D. Elastic parameter; D. Magnetic moment; ELASTIC PROPERTIES; ELECTRONIC-PROPERTIES; OPTICAL-PROPERTIES; 1ST-PRINCIPLES; TEMPERATURE; ASNMG3;
D O I：
10.1016/j.commatsci.2012.01.030
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
Structural, elastic, electronic and magnetic properties of Mn3ZnC and Mn3GeC are investigated via ab initio calculations. Total energy calculations show that the ferromagnetic state is energetically more stable than the non-magnetic state at equilibrium volume. No found imaginary phonon frequency in the whole Brillouin zone for the two compounds supports their dynamical stability. The elastic parameters are predicted. The electrical conductivity is assured by the Mn-d electrons. The total moment comes principally from the transition metal Mn in both compounds. The magnetic moment of the Mn atom decrease considerably when the Zn atom is substituted by the Ge one. (C) 2012 Elsevier B.V. All rights reserved.
引用
收藏
页码：162 / 166
页数：5
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