First-principles study of the Co2FeSi(001) surface and Co2FeSi/ GaAs(001) interface
First-principles study of the Co2FeSi(001) surface and Co2FeSi/ GaAs(001) interface
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DOI：
10.1103/physrevb.79.235203
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发表时间：
2009-06
影响因子：
3.7
通讯作者：
Sh. Khosravizadeh;S. J. Hashemifar;H. Akbarzadeh
中科院分区：
文献类型：
--
作者：
Sh. Khosravizadeh;S. J. Hashemifar;H. Akbarzadeh
Ab initio study of the electronic and magnetic properties of bulk ${\text{Co}}_{2}\text{FeSi}$, free ${\text{Co}}_{2}\text{FeSi}(001)$ surfaces, and its interfaces with GaAs(001) substrate are reported. The bulk computations indicate that the $\text{LSDA}+U$ scheme is necessary to reproduce the measured total magnetic moments and to observe a half-metallic behavior. The thermodynamic stability of various ${\text{Co}}_{2}\text{FeSi}(001)$ surface and ${\text{Co}}_{2}\text{FeSi}/\text{GaAs}(001)$ interface terminations are studied in the framework of ab initio thermodynamics. The calculated surface phase diagram indicates that by tuning the atomic chemical potentials, three different terminations are probable. The obtained interface diagrams argue the possibility of the formation of mixed interfaces. The spin-polarized density of states shows that the half metallicity confirmed in the bulk ${\text{Co}}_{2}\text{FeSi}$ is lost at its surfaces and interfaces with GaAs(001).
Ab initio study of the electronic and magnetic properties of bulk ${\text{Co}}_{2}\text{FeSi}$, free ${\text{Co}}_{2}\text{FeSi}(001)$ surfaces, and its interfaces with GaAs(001) substrate are reported. The bulk computations indicate that the $\text{LSDA}+U$ scheme is necessary to reproduce the measured total magnetic moments and to observe a half-metallic behavior. The thermodynamic stability of various ${\text{Co}}_{2}\text{FeSi}(001)$ surface and ${\text{Co}}_{2}\text{FeSi}/\text{GaAs}(001)$ interface terminations are studied in the framework of ab initio thermodynamics. The calculated surface phase diagram indicates that by tuning the atomic chemical potentials, three different terminations are probable. The obtained interface diagrams argue the possibility of the formation of mixed interfaces. The spin-polarized density of states shows that the half metallicity confirmed in the bulk ${\text{Co}}_{2}\text{FeSi}$ is lost at its surfaces and interfaces with GaAs(001).