Spin-Polarized Calculations of Magnetic and Thermodynamic Properties of the Full-Heusler Co 2 MnZ (Z = Al, Ga)
Spin-Polarized Calculations of Magnetic and Thermodynamic Properties of the Full-Heusler Co 2 MnZ (Z = Al, Ga)
复制标题
DOI：
--
复制
发表时间：
2013
期刊：
影响因子：
--
通讯作者：
R. Mebsout;S. Amari;S. Méçabih;B. Abbar;B. Bouhafs
中科院分区：
文献类型：
--
作者：
R. Mebsout;S. Amari;S. Méçabih;B. Abbar;B. Bouhafs
The purpose of this study is to further understanding of the structural, electronic, magnetic, and thermal properties of the full-Heusler compounds, Co 2 MnAl and Co 2 MnGa, using density functional theory. Electronic structure calculations will be performed using the full potential linear augmented plane wave. The electronic structures and magnetic properties of Co 2 MnZ (Z = Al, Ga) compounds with L2 1 structure are studied. It is shown that the calculated lattice constants and spin magnetic moments are in good agreement with experimental values using the general gradient approximation method. Thermal effects on some macroscopic properties of Co 2 MnZ (Z = Al, Ga) compounds are predicted using the quasi-harmonic Debye model, in whichthelatticevibrationsaretakenintoaccount.Thevariationsofthelatticeconstant, volumeexpansioncoefficient,heatcapacities,andDebyetemperaturewithpressure andtemperatureintherangesof0GPato18GPaand0Kto700Khavebeenobtained.
