Calculation of the lattice energy and the energy gap of the magnetic semiconductor MnGa2 Se4 using Hartree-Fock and density functional theory methods
Título del documento: Calculation of the lattice energy and the energy gap of the magnetic semiconductor MnGa2 Se4 using Hartree-Fock and density functional theory methods
Revista: Revista mexicana de física
Base de datos: PERIÓDICA
Número de sistema: 000425554
ISSN: 0035-001X
Autores: 1
1
2
Instituciones: 1Universidad Popular del César, Facultad de Ciencias Básicas y Educación, Valledupar, César. Colombia
2Universidad del Zulia, Facultad Experimental de Ciencias, Maracaibo, Zulia. Venezuela
Año:
Periodo: Nov-Dic
Volumen: 62
Número: 6
País: México
Idioma: Inglés
Tipo de documento: Artículo
Enfoque: Analítico, teórico
Resumen en inglés The calculation of physics parameters of semiconductor compounds is of great interest in order to evaluate their potential use in a wide class of optoelectronics devices. Different methods have been developed for these calculations, based on the Hartree-Fock Hamiltonian and on the Density Functional ones. Here, a theoretical study by using Crystal 06 software and ab initio Density Functional Theory and Hartree-Focks method with different basis functions was carried out in order to calculate the lattice energy and the energy gap of the MnGa 2 Se 4 magnetic semiconductor compound. It is shown that it is possible to calculate physics parameters of MnGa 2 Se 4 with the mentioned software but due to the multiple values reported in literature for the same parameter, it is not possible to determinate which of the bases used is more effective
Disciplinas: Física y astronomía
Palabras clave: Física,
Compuesto de MnGa2Se4,
Cálculos ab initio,
Hartree Fock,
Teoría de densidad funcional
Keyword: Physics,
MnGa2Se4 compound,
Ab-initio calculations,
Hartree Fock,
Density functional theory (DFT)
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