Assessment of Functionals for First-Principle Studies of the Structural and Electronic Properties of δ-Bi2O3
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...
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| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
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Wiley
2015-01-01
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| Series: | Advances in Condensed Matter Physics |
| Online Access: | http://dx.doi.org/10.1155/2015/120294 |
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| author | D. H. Galván R. Núñez-González R. Rangel P. Alemany A. Posada-Amarillas |
| author_facet | D. H. Galván R. Núñez-González R. Rangel P. Alemany A. Posada-Amarillas |
| author_sort | D. H. Galván |
| collection | DOAJ |
| description | 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. |
| format | Article |
| id | doaj-art-54f8c2d69e604999a8c1c21580370b15 |
| institution | Kabale University |
| issn | 1687-8108 1687-8124 |
| language | English |
| publishDate | 2015-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | Advances in Condensed Matter Physics |
| spelling | doaj-art-54f8c2d69e604999a8c1c21580370b152025-02-03T06:48:36ZengWileyAdvances in Condensed Matter Physics1687-81081687-81242015-01-01201510.1155/2015/120294120294Assessment of Functionals for First-Principle Studies of the Structural and Electronic Properties of δ-Bi2O3D. H. Galván0R. Núñez-González1R. Rangel2P. Alemany3A. Posada-Amarillas4Centro de Nanociencias y Nanotecnología, Universidad Nacional Autónoma de México, Apartado Postal 2681, 22800 Ensenada, BCN, MexicoDepartamento de Matemáticas, Universidad de Sonora, 83000 Hermosillo, SON, MexicoDivisión de Estudios de Posgrado, Facultad de Ingeniería Química, Edificio V1, Ciudad Universitaria, 58060 Morelia, MICH, MexicoInstituto de Química Teórica i Computacional (IQTCUB), Universitat de Barcelona, Marti i Franqués 1-11, 08028 Barcelona, SpainDepartamento de Investigación en Física, Universidad de Sonora, Apartado Postal 5-088, 83190 Hermosillo, SON, MexicoFully 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.http://dx.doi.org/10.1155/2015/120294 |
| spellingShingle | D. H. Galván R. Núñez-González R. Rangel P. Alemany A. Posada-Amarillas Assessment of Functionals for First-Principle Studies of the Structural and Electronic Properties of δ-Bi2O3 Advances in Condensed Matter Physics |
| title | Assessment of Functionals for First-Principle Studies of the Structural and Electronic Properties of δ-Bi2O3 |
| title_full | Assessment of Functionals for First-Principle Studies of the Structural and Electronic Properties of δ-Bi2O3 |
| title_fullStr | Assessment of Functionals for First-Principle Studies of the Structural and Electronic Properties of δ-Bi2O3 |
| title_full_unstemmed | Assessment of Functionals for First-Principle Studies of the Structural and Electronic Properties of δ-Bi2O3 |
| title_short | Assessment of Functionals for First-Principle Studies of the Structural and Electronic Properties of δ-Bi2O3 |
| title_sort | assessment of functionals for first principle studies of the structural and electronic properties of δ bi2o3 |
| url | http://dx.doi.org/10.1155/2015/120294 |
| work_keys_str_mv | AT dhgalvan assessmentoffunctionalsforfirstprinciplestudiesofthestructuralandelectronicpropertiesofdbi2o3 AT rnunezgonzalez assessmentoffunctionalsforfirstprinciplestudiesofthestructuralandelectronicpropertiesofdbi2o3 AT rrangel assessmentoffunctionalsforfirstprinciplestudiesofthestructuralandelectronicpropertiesofdbi2o3 AT palemany assessmentoffunctionalsforfirstprinciplestudiesofthestructuralandelectronicpropertiesofdbi2o3 AT aposadaamarillas assessmentoffunctionalsforfirstprinciplestudiesofthestructuralandelectronicpropertiesofdbi2o3 |