Estudio estructural de los semiconductores AlP, GaAs y AlAs con estructura wurzita

A. Bautista-Hernández, L. Pérez-Arrieta, U. Pal, J.F. Rivas-Silva


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.


\textit{ Ab initio} calculations; geometry optimization; X-ray spectra; band structure

Full Text:



  • There are currently no refbacks.

Revista Mexicana de Física

ISSN: 2683-2224 (on line), 0035-001X (print)

Bimonthly publication of Sociedad Mexicana de Física, A.C.
Departamento de Física, 2o. Piso, Facultad de Ciencias, UNAM.
Circuito Exterior s/n, Ciudad Universitaria. C. P. 04510 Ciudad de México.
Apartado Postal 70-348, Coyoacán, 04511 Ciudad de México.
Tel/Fax: (52) 55-5622-4946, (52) 55-5622-4840.