Abstract

MARTINEZ-VELASQUEZ, Nasly Y.  and  RODRIGUEZ-MARTINEZ, Jairo Arbey. Electronic and structural properties of Ga _1-x Cr _x As. Rev. acad. colomb. cienc. exact. fis. nat. [online]. 2018, vol.42, n.162, pp.26-31. ISSN 0370-3908.  https://doi.org/10.18257/raccefyn.516.

The structural and electronic properties of the Ga1-x x Cr As compound were calculated by employing principles based in the Density Functional Theory-DFT. In order to solve the Kohn-Sham equations, the plane wave method and the ultrasoft atomic pseudopotential approximation were used. Moreover, for the exchange and correlation energy, the generalized gradient approximation was employed, taking into account the Perdew-Burke-Ernzerhof (PBE) parametrization, as it is implemented in the computational code quantum espresso. To dope the GaAs with impurities, the system exhibits a half-metallic behavior. This material can be used in spintronics.

Keywords : Electronic properties; DFT; QE; Ga_1-x Cr _x As.

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