Resumo

NUNEZ GONZALEZ, Roberto  e  REYES SERRATO, Armando. Cálculos ab initio de la estructura electrónica del superconductor MgB₂. Rev. mex. fis. [online]. 2002, vol.48, n.5, pp.391-396. ISSN 0035-001X.

We present ab-initio calculations of the electronic properties of superconductor MgB₂ using a WIEN97 computational code, which use a FLAPW (Full-Potential Linearized Augmented Plane Waves) method to calculate electronic properties. Total energy, band structure, density of states and charge density are calculated employing experimental lattice parameters. This work has special interest in the analysis of charge density. From total energy calculations we obtain the lattice parameters in equilibrium, and they agreed to 1 % with the experimental ones; from charge density calculations we observe charge transference to boron atoms planes and the covalent character of the bond B-B, besides we observe the presence of type metallic and partially ionic bonds.

Palavras-chave : Electronic structure; ab-initio calculation; FLAPW; MgB₂.

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