STRUCTURE PREDICTION OF TRANSITION-METAL OXIDES USING ENERGY-MINIMIZATION TECHNIQUES

被引：92

作者：

CATLOW, CRA ^{[1
]}

CORMACK, AN ^{[1
]}

THEOBALD, F ^{[1
]}

机构：

[1] FAC SCI BESANCON,DEPT CHIM,F-25030 BESANCON,FRANCE

来源：

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE | 1984年 / 40卷 / JUN期

关键词：

D O I：

10.1107/S010876818400197X

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

引用

页码：195 / 200

页数：6

共 25 条

[11] Catlow CRA, 1981, NONSTOICHIOMETRIC OX, P61
[12] CATLOW CRA, 1980, J PHYSIQUE, V41, P53
[13] PROFILE ANALYSIS OF POWDER NEUTRON-DIFFRACTION DATA - ITS SCOPE, LIMITATIONS, AND APPLICATIONS IN SOLID-STATE CHEMISTRY
CHEETHAM, AK
TAYLOR, JC
[J]. JOURNAL OF SOLID STATE CHEMISTRY, 1977, 21 (03) : 253 - 275
[14] EXTENDED DEFECT FORMATION IN OXIDES WITH THE REO3 STRUCTURE .1.
CORMACK, AN
JONES, RM
TASKER, PW
CATLOW, CRA
[J]. JOURNAL OF SOLID STATE CHEMISTRY, 1982, 44 (02) : 174 - 185
[15] CORMACK AN, 1982, LECTURE NOTES PHYSIC, V166, pCH20
[16] THEORY OF THE DIELECTRIC CONSTANTS OF ALKALI HALIDE CRYSTALS
DICK, BG
OVERHAUSER, AW
[J]. PHYSICAL REVIEW, 1958, 112 (01): : 90 - 103
[17] A RAPIDLY CONVERGENT DESCENT METHOD FOR MINIMIZATION
FLETCHER, R
POWELL, MJD
[J]. COMPUTER JOURNAL, 1963, 6 (02) : 163 - &
[18] GREGSON D, 1983, ACTA CRYST B, V38, P687
[19] JAMES R, 1979, THESIS U LONDON
[20] TIO2(B) A NEW FORM OF TITANIUM-DIOXIDE AND THE POTASSIUM OCTATITANATE K2TI8O17
MARCHAND, R
BROHAN, L
TOURNOUX, M
[J]. MATERIALS RESEARCH BULLETIN, 1980, 15 (08) : 1129 - 1133