Resumo

ESPITIA R, M. J; CASIANO JIMENEZ, G  e  ORTEGA LOPEZ, C. Calculation of the Electronic Structure of (GaN)₄(RuN)₄ Superlattice. Ciencia en Desarrollo [online]. 2014, vol.5, n.2, pp.183-186. ISSN 0121-7488.

In this work, we investigate the structural and electronic properties of short-period (GaN)₄(RuN)₄ superlattice, calculated in wurtzite structure with (0001) orientation, using a first-principles calculations within Density Functional Theory (DFT). We employed the Full Potential Linearized Augmented Plane Waves (FP-LAPW) method, as implemented in the WIEN2k code. The exchange and correlation effects were treated using the Generalized Gradient Approximation (GGA) of Perdew, Burke y Ernzerhof. In order to determine the best parameters in the wurtzite structure, we have optimized the total energy as a function of: i) the unit cell volume, ii) the c/a ratio and iii) z-coordenate of Ga and Ru atoms. A detailed study of the states density and the bands structure is carried out. It was found that (GaN)₄(RuN)₄ superlattice, presents a metallic behavior. At Fermi level, the states density contribution is due to d-like atomic orbitals of Ru.

Palavras-chave : DFT; FP-LAPW; Superlattices.

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