Structural properties and quasiparticle band structure of zirconia

Journal Article · Sun Mar 01 04:00:00 EST 1998 · Physical Review, B: Condensed Matter

DOI:https://doi.org/10.1103/PhysRevB.57.7027· OSTI ID:624763

Kralik, B; Chang, E K; Louie, S G ^[1]

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1. Department of Physics, University of California at Berkeley, Berkeley, California94720 (United States)

We report {ital ab initio} calculations of the structural and quasiparticle properties of ZrO{sub 2}, otherwise known as zirconia. The plane-wave pseudopotential method is used to compute the structural properties of the cubic, tetragonal, and monoclinic phases of zirconia. Oxygen vacancies in the cubic phase are also studied using a supercell approach. The structural parameters, including all internal degrees of freedom of all phases, are relaxed. Excellent agreement is achieved with experiment and with other {ital ab initio} calculations available. We compute the quasiparticle band gaps within Hedin{close_quote}s GW approximation using the method of Hybertsen and Louie, and confirm that the quasiparticle approach can be successfully applied to transition-metal oxides if the core-valence overlap is small. We predict the fundamental gap of pure cubic, tetragonal, and monoclinic zirconia to be 5.55 eV, 6.40 eV, and 5.42 eV, respectively. Within the GW approximation, the oxygen vacancy state in the cubic phase is found to be nondegenerate, fully occupied, and well separated from the valence and conduction bands, positioned 2.1 eV below the conduction band edge. {copyright} {ital 1998} {ital The American Physical Society}

• OSTI ID: 624763
• Journal Information: Physical Review, B: Condensed Matter, Journal Name: Physical Review, B: Condensed Matter Journal Issue: 12 Vol. 57; ISSN 0163-1829; ISSN PRBMDO
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
BAND THEORY
BINDING ENERGY
CRYSTAL STRUCTURE
ELECTRONIC STRUCTURE
ENERGY GAP
VACANCIES
ZIRCONIUM OXIDES