Resumo

BAUTISTA-HERNANDEZ, A.; PEREZ-ARRIETA, L.; PAL, U.  e  RIVAS-SILVA, J.F.. Estudio estructural de los semiconductores AlP, GaAs y AlAs con estructura wurzita. Rev. mex. fis. [online]. 2003, vol.49, n.1, pp.9-14. ISSN 0035-001X.

In this work we present ab initio calculations of optimization geometries, lattice constant and electronic structure for semiconductors wurtzite-type, like AlN, CdS, ZnS, ZnSe, GaN and GaAs. For this, we used the CASTEP program of CERUIS with LDA and GGA approximations, in the framework of Functional Density Theory. The used pseudopotentials are available in that program and were generated using the optimization scheme of Troullier-Martins. With the lattice constant just optimized, we calculate then the X-ray spectra for studied semiconductors. We analyzed the effect of used pseudopotentials on function of the results obtained. Finally, we predicted the geometry and X-ray pattern for AlP, AlAs and GaAs with wurtzite structure, giving evidence about the semiconductor character of this materials.

Palavras-chave : Ab initio calculations; geometry optimization; X-ray spectra; band structure.