Calculation of electronic, structural, optical and elastic properties of Heusler compounds (Co2CrAl and Co2CrGa)

Document Type : Full length research Paper

Abstract

In this paper, The structural, electronic, optical and elastic properties of Heusler compounds Co2CrZ(Z=Al,Ga) have been studied. Calculations were performed using the Full-Potential-Linearized Argumented Plane Wave(FP-LAPW) method in the framework of density functional theory with GGA approximations by Wien2k computational code. In this research structural properties of Co2CrZ(Z=Al,Ga) such as lattice constants, bulk modulus and its derivative properties are investigated during structural calculations. The lattice constants used in the calculations are 5.6787 (Å) and 5.7235(Å) for and Co2CrGa compounds respectively. Moreover electronic properties such as bandstructure and density of states were investigated. and Co2CrGa compounds don’t have any band gap at majority spin channel, but in minority chanel there is a small band gap by an amount 0.4 (eV) and 0.2 (eV) respectively so these compounds are half-mettals. Also we studied the elastic properties of these compounds and the results showed that have more elastic resistivity than Co2CrGa .Also optical properties revealed good agreement between density of states and imaginery part of dielectric function and the investigated static refractive index from real part of dielectric constants is about 10.

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References

 
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Journal of Research on Many-body Systems
Volume 8, Issue 18
October 2018
Pages 69-78

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History

  • Receive Date: 13 December 2016
  • Revise Date: 16 April 2018
  • Accept Date: 13 June 2018

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