DENSITY-FUNCTIONAL THEORY AND INTERIONIC POTENTIALS

被引：22

作者：

ALLAN, NL ^{[1
]}

MACKRODT, WC ^{[1
]}

机构：

[1] ICI CHEM & POLYMERS LTD,RUNCORN WA7 4QD,CHESHIRE,ENGLAND

来源：

PHILOSOPHICAL MAGAZINE B-PHYSICS OF CONDENSED MATTER STATISTICAL MECHANICS ELECTRONIC OPTICAL AND MAGNETIC PROPERTIES | 1994年 / 69卷 / 05期

关键词：

D O I：

10.1080/01418639408240155

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

A brief review is presented of how density functional theory has been used to obtain interionic potentials in solids. The advantage and also the limitations of this approach are stressed. Functionals based on the uniform electron gas are much more successful than might have been anticipated from the underlying assumptions of the model.

引用

页码：871 / 878

页数：8

共 40 条

[1] BORN-MAYER-TYPE INTERATOMIC POTENTIAL FOR NEUTRAL GROUND-STATE ATOMS WITH Z = 2 TO Z = 105 [J].

ABRAHAMSON, AA .

PHYSICAL REVIEW, 1969, 178 (01) :76-+

[2] LOCAL DENSITY APPROXIMATIONS TO MOMENTS OF MOMENTUM OF DIATOMIC-MOLECULES WITH HARTREE-FOCK-ROOTHAAN QUALITY ELECTRON DISTRIBUTIONS [J].

ALLAN, NL ;

COOPER, DL ;

WEST, CG ;

GROUT, PJ ;

MARCH, NH .

JOURNAL OF CHEMICAL PHYSICS, 1985, 83 (01) :239-240

[3] ATOMISTIC SIMULATION OF HIGH-TC OXIDES [J].

ALLAN, NL ;

MACKRODT, WC .

JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 1990, 73 (11) :3175-3184

[4] MOMENTUM SPACE PROPERTIES AND LOCAL DENSITY APPROXIMATIONS IN SMALL MOLECULES - A CRITICAL-APPRAISAL [J].

ALLAN, NL ;

COOPER, DL .

JOURNAL OF CHEMICAL PHYSICS, 1986, 84 (10) :5594-5605

[5] DIFFERENCES BETWEEN HIGH-TC OXIDES CONTAINING 6-FOLD, 5-FOLD, 4-FOLD AND 2-FOLD COORDINATED COPPER [J].

ALLAN, NL ;

BARAM, PS ;

MACKRODT, WC ;

TURNER, MJ .

MOLECULAR SIMULATION, 1992, 9 (02) :115-128

[6] CONVERGENCE OF DENSITY GRADIENT EXPANSION FOR ATOMS [J].

BRUECKNER, KA .

PHYSICAL REVIEW A-GENERAL PHYSICS, 1970, 2 (05) :2161-+

[7]

Catlow C.R.A., 1982, COMPUTER SIMULATION

[8] DEFECT ENERGETICS IN ALPHA-AL2O3 AND RUTILE TIO2 [J].

CATLOW, CRA ;

JAMES, R ;

MACKRODT, WC ;

STEWART, RF .

PHYSICAL REVIEW B, 1982, 25 (02) :1006-1026

[9] HABIT MODIFICATION OF CORUNDUM CRYSTALS GROWN FROM MOLTEN PBF2-BI2O3 [J].

CHASE, AB .

JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 1966, 49 (05) :233-&

[10] COHESIVE ENERGIES OF SIMPLE METALS AS DETERMINED FROM ATOMIC KINETIC ENERGIES [J].

CHELIKOWSKY, JR .

PHYSICAL REVIEW LETTERS, 1981, 47 (05) :387-390

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