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 oxideδ-Bi2O3phase, 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.
Highlights
The VI-bismuth compounds Bi2O3, Bi2S3, and Bi2Te3 comprise a family of technological semiconductors [1] employed in diverse areas of industry
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
It is currently accepted that the cubic oxide δ-Bi2O3 is one of the most promising materials which can be used as solid electrolyte [8]
Summary
The VI-bismuth compounds Bi2O3, Bi2S3, and Bi2Te3 comprise a family of technological semiconductors [1] employed in diverse areas of industry. Bi2O3 has been used as an effective cocatalyst for oxidation of ammonia since the beginning of the last century; it has been used as the precursor for the production of Bi2MoO6, a catalyst popularly used in the selective oxidation of propylene into acrolein [2]. Bismuth oxide is a polymorphic material that crystallizes mimneoflntivionecglminpoiocdiniαfti-cBaotif2ioO8n23s4∘a[Ct5]..7T3δ0e-t∘BrCai2gOaonn3dailsit(fβoi-rsBmise2tOdab3fl)eroamunpdhteboaotditnhygebceenlotewre6d5c0u∘Cbicas(γm-Beit2aOst3a)bmleopdhifaicsaetsio[n6s].hTavhee been obtained hydrothermal method was used to obtain ε-Bi2O3 phase [7]. It is currently accepted that the cubic oxide δ-Bi2O3 is one of the most promising materials which can be used as solid electrolyte [8]
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