Abstract

ABDEL RAHIM-GARZON, Gladys Patricia; RODRIGUEZ-MARTINEZ, Jairo Arbey  and  MORENO-ARMENTA, María Guadalupe. Study ab-initio of the stability of the structural and electronic properties of Bi_1-xMg_xO. Iteckne [online]. 2014, vol.11, n.1, pp.84-92. ISSN 1692-1798.

Using the method in first-principles, we have investigated the structural and electronic properties of the compound Bi_1-xMg_xO with concentrations varying of 0%, 25%, 50%, 75% and 100% x of bismuth in the phase NaCl. We have used the Full Potential Linearized Augmented Plane Wave Method (FP-LAPW). The exchange and correlation effects are treated using the Generalized Gradient Approximation (GGA) as it is implemented in the Perdew-Burke-Ernzerhof- method [1].

Keywords : Ab initio; BiMgO and transition phase.

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