Crystal Structures of Zirconia from First Principles and Self-Consistent Tight Binding

Journal Article · Tue Dec 01 04:00:00 EST 1998 · Physical Review Letters

DOI:https://doi.org/10.1103/PhysRevLett.81.5149· OSTI ID:670241

Finnis, M W; Paxton, A T ^[1]; Methfessel, M ^[2]; van Schilfgaarde, M ^[3]

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1. Atomistic Simulation Group, Department of Pure and Applied Physics, The Queen`s University of Belfast, Belfast BT7 1NN (United Kingdom)
2. Institute for Semiconductor Physics, Walter-Korsing Strasse 2, D-15230 Frankfurt (Oder) (Germany)
3. Sandia National Laboratories, Livermore, California 94551 (United States)

The origin of the relative stability of the cubic, tetragonal, and monoclinic phases of zirconia (ZrO{sub 2} ) is investigated. To obtain accurate energies we adopt a new all-electron bandstructure approach within the local density approximation, based on muffin tin orbitals. We also develop a self-consistent tight-binding model with which to study the energies for different structures. The tight-binding model enables us to analyze {ital ab initio} and experimental phase stabilities in terms of ionic versus covalent effects, including polarization of the anions, and promises to be useful for rapid simulation of more complex systems. {copyright} {ital 1998} {ital The American Physical Society}

• OSTI ID: 670241
• Journal Information: Physical Review Letters, Journal Name: Physical Review Letters Journal Issue: 23 Vol. 81; ISSN 0031-9007; ISSN PRLTAO
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
ANIONS
CRYSTAL STRUCTURE
CUBIC LATTICES
ELECTRONIC STRUCTURE
IONIC CRYSTALS
MONOCLINIC LATTICES
MUFFIN-TIN POTENTIAL
POLARIZATION
SELF-CONSISTENT FIELD
TETRAGONAL LATTICES
ZIRCONIUM COMPOUNDS
ZIRCONIUM OXIDES