ABINITIO HARTREE-FOCK STUDY OF TETRAGONAL AND CUBIC PHASES OF ZIRCONIUM DIOXIDE

被引：83

作者：

ORLANDO, R ^{[1
]}

PISANI, C ^{[1
]}

ROETTI, C ^{[1
]}

STEFANOVICH, E ^{[1
]}

机构：

[1] LATVIA UNIV, DEPT CONDENSED MATTER CHEM PHYS, RIGA 226098, LATVIA, USSR

来源：

PHYSICAL REVIEW B | 1992年 / 45卷 / 02期

关键词：

D O I：

10.1103/PhysRevB.45.592

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The structural and electronic properties of cubic and tetragonal zirconia (ZrO2) are studied using a periodic ab initio Hartree-Fock method. Only valence electrons are treated explicitly, while effective core potentials are used for describing core electrons. The equilibrium geometries and elastic properties of the two phases are studied, and the mechanism of phase transition is discussed, with possible effects of applied pressure being taken into consideration. The analysis of the electronic structure shows appreciable departure from a purely ionic type of bond.

引用

页码：592 / 601

页数：10

共 37 条

[1] STRUCTURE AND IONIC MOBILITY OF ZIRCONIA AT HIGH-TEMPERATURE [J].

ALDEBERT, P ;

TRAVERSE, JP .

JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 1985, 68 (01) :34-40

[2]

BISHOP DM, 1973, GROUP THEORY CHEM

[3]

BOUTEILLER Y, COMMUNICATION

[4] PARAMETER-FREE EQUATION-OF-STATE CALCULATIONS FOR MGO AND ZRO2 [J].

BOYER, LL ;

KLEIN, BM .

JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 1985, 68 (05) :278-281

[5] CALCULATION OF SMALL MOLECULAR INTERACTIONS BY DIFFERENCES OF SEPARATE TOTAL ENERGIES - SOME PROCEDURES WITH REDUCED ERRORS [J].

BOYS, SF ;

BERNARDI, F .

MOLECULAR PHYSICS, 1970, 19 (04) :553-&

[6] QUANTUM-MECHANICAL HARTREE-FOCK SELF-CONSISTENT-FIELD STUDY OF THE ELASTIC-CONSTANTS AND CHEMICAL BONDING OF MGF2 (SELLAITE) [J].

CATTI, M ;

PAVESE, A ;

DOVESI, R ;

ROETTI, C ;

CAUSA, M .

PHYSICAL REVIEW B, 1991, 44 (08) :3509-3517

[7] ELASTIC-CONSTANTS AND ELECTRONIC-STRUCTURE OF FLUORITE (CAF2) - AN ABINITIO HARTREE-FOCK STUDY [J].

CATTI, M ;

DOVESI, R ;

PAVESE, A ;

SAUNDERS, VR .

JOURNAL OF PHYSICS-CONDENSED MATTER, 1991, 3 (23) :4151-4164

[8] PSEUDOPOTENTIAL HARTREE-FOCK STUDY OF 17 III-V-SEMICONDUCTORS AND IV-IV-SEMICONDUCTORS [J].

CAUSA, M ;

DOVESI, R ;

ROETTI, C .

PHYSICAL REVIEW B, 1991, 43 (14) :11937-11943

[9] CORRELATION CORRECTION TO THE HARTREE-FOCK TOTAL ENERGY OF SOLIDS .2. [J].

CAUSA, M ;

COLLE, R ;

DOVESI, R ;

FORTUNELLI, A ;

PISANI, C .

PHYSICA SCRIPTA, 1988, 38 (02) :194-198

[10] CORRELATION CORRECTION TO THE HARTREE-FOCK TOTAL ENERGY OF SOLIDS [J].

CAUSA, M ;

DOVESI, R ;

PISANI, C ;

COLLE, R ;

FORTUNELLI, A .

PHYSICAL REVIEW B, 1987, 36 (02) :891-897

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