SELF-CONSISTENT INTERATOMIC POTENTIALS FOR THE SIMULATION OF BINARY AND TERNARY OXIDES

被引：296

作者：

BUSH, TS

GALE, JD

CATLOW, CRA

BATTLE, PD

机构：

[1] UNIV LONDON IMPERIAL COLL SCI TECHNOL & MED, DEPT CHEM, LONDON SW7 2AY, ENGLAND

[2] UNIV OXFORD, INORGAN CHEM LAB, OXFORD OX1 3QR, ENGLAND

来源：

JOURNAL OF MATERIALS CHEMISTRY | 1994年 / 4卷 / 06期

关键词：

D O I：

10.1039/jm9940400831

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A consistent set of pair potentials has been derived empirically by fitting to the experimentally measured lattice properties of a series of binary metal oxides. In contrast to previous strategies, the potential parameters required to reproduce the experimental lattice properties of all the chosen compounds were optimised concurrently, utilising residuals from all structures in the series, each calculated from the energy-minimised geometry. A more reliable determination of ion polarisabilities can thus be made.

引用

页码：831 / 837

页数：7

共 25 条

[1] [Anonymous], 1992, NUMERICAL RECIPES C
[2] BERGERHOFF G, 1993, 9301 U BONN GMEL I I
[3] CHEMICAL AND STERIC CONSTRAINTS IN INORGANIC SOLIDS
BROWN, ID
[J]. ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 1992, 48 : 553 - 572
[4] STUDIES OF CATION DOPANT SITES IN METAL-OXIDES BY EXAFS AND COMPUTER-SIMULATION TECHNIQUES
BUSH, TS
CATLOW, CRA
CHADWICK, AV
COLE, M
GEATCHES, RM
GREAVES, GN
TOMLINSON, SM
[J]. JOURNAL OF MATERIALS CHEMISTRY, 1992, 2 (03) : 309 - 316
[5] POINT-DEFECT AND ELECTRONIC PROPERTIES OF URANIUM-DIOXIDE
CATLOW, CRA
[J]. PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 1977, 353 (1675): : 533 - 561
[6] CATLOW CRA, 1982, LECTURE NOTES PHYSIC, V166
[7] THEORY OF THE DIELECTRIC CONSTANTS OF ALKALI HALIDE CRYSTALS
DICK, BG
OVERHAUSER, AW
[J]. PHYSICAL REVIEW, 1958, 112 (01): : 90 - 103
[8] ABINITIO HARTREE-FOCK EXTENDED BASIS SET CALCULATION OF THE ELECTRONIC-STRUCTURE OF CRYSTALLINE LITHIUM-OXIDE
DOVESI, R
[J]. SOLID STATE COMMUNICATIONS, 1985, 54 (02) : 183 - 185
[9] IN-CRYSTAL IONIC POLARIZABILITIES DERIVED BY COMBINING EXPERIMENTAL AND ABINITIO RESULTS
FOWLER, PW
PYPER, NC
[J]. PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 1985, 398 (1815): : 377 - 393
[10] INORGANIC CRYSTAL-STRUCTURE PREDICTION USING SIMPLIFIED POTENTIALS AND EXPERIMENTAL UNIT CELLS - APPLICATION TO THE POLYMORPHS OF TITANIUM-DIOXIDE
FREEMAN, CM
NEWSAM, JM
LEVINE, SM
CATLOW, CRA
[J]. JOURNAL OF MATERIALS CHEMISTRY, 1993, 3 (05) : 531 - 535

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