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STRUCTURAL AND ELECTRONIC PROPERTIES OF THE COMPOUND Mg2Ge

Journal: International Journal of Engineering Sciences & Research Technology (IJESRT) (Vol.7, No. 12)

Publication Date:

Authors : ; ;

Page : 268-274

Keywords : Semiconductor; DFT; Ab_Initio; Mg2Ge; generalized gradient approximation (GGA) and GGA-MBJ;

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Abstract

A calculation method Ab_Initio was used to study the structural and electronic properties of Mg2Ge compound their antifluorite structure by the method of augmented plane wave linearized (FP-LAPW) which is based on the functional theory of density (DFT). We used it for the generalized gradient approximation (GGA) and GGAMBJ method for the term of the potential for exchange and correlation, although for the structural properties such as minimum total energy E0, setting network a0 (Å), compressive modulus B (GPa), its derivative BP, and for the electronic properties (density of states (DOS) and band structure (GAP). All this is done with the WIEN2k code. According to the results of the electronic properties, we find that Mg2Ge made is a semiconductor with indirect band.

Last modified: 2018-12-21 20:57:28