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Title: Assessment of Functionals for First-Principle Studies of the Structural and Electronic Properties of 𝛿-Bi2O3
Author: Galván, D.H.
Núñez-González, R.
Rangel, R.
Alemany i Cahner, Pere
Posada-Amarillas, A.
Keywords: Estructura electrònica
Teoria del funcional de densitat
Electronic structure
Density functionals
Issue Date: 1-Jul-2015
Publisher: Hindawi
Abstract: Fully relativistic full-potential density functional calculations with an all-electron linearized augmented plane waves plus local orbitals method were carried out to perform a comparative study on the structural and electronic properties of the cubic oxide 𝛿-Bi2O3 phase, which is considered as one of the most promising materials in a variety of applications including fuel cells, sensors, and catalysts. Three different density functionals were used in our calculations, LDA, the GGA scheme in the parametrization of Perdew, Burke, and Ernzerhof (PBE96), and the hybrid scheme of Perdew-Wang B3PW91. The examined properties include lattice parameter, band structure and density of states, and charge density profiles. For this modification the three functionals reveal the characteristics of a metal and the existence of minigaps at high symmetry points of the band structure when spin-orbit coupling is taken into account. Density of states exhibits hybridization of Bi 6s and O 2p orbitals and the calculated charge density profiles exhibit the ionic character in the chemical bonding of this compound. The B3PW91 hybrid functional provided a better agreement with the experimental result for the lattice parameter, revealing the importance of Hartree-Fock exchange in this compound.
Note: ReproducciĂł del document publicat a:
It is part of: Advances In Condensed Matter Physics, 2015, vol. 2015, p. 120294-1-120294-9
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ISSN: 1687-8108
Appears in Collections:Articles publicats en revistes (Institut de Química Teòrica i Computacional (IQTCUB))
Articles publicats en revistes (Ciència dels Materials i Química Física)

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