QUANTUM-MECHANICAL CLUSTER-LATTICE INTERACTION IN CRYSTAL SIMULATION - HARTREE-FOCK METHOD

被引：52

作者：

KUNZ, AB ^{[1
]}

VAIL, JM ^{[1
]}

机构：

[1] UNIV MANITOBA,DEPT PHYS,WINNIPEG R3T 2N2,MANITOBA,CANADA

来源：

PHYSICAL REVIEW B | 1988年 / 38卷 / 02期

关键词：

D O I：

10.1103/PhysRevB.38.1058

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

引用

页码：1058 / 1063

页数：6

共 28 条

[1]

BETHE HA, 1968, INTERMEDIATE QUANTUM, P51

[2]

BILZ H, 1979, PHONON DISPERSION RE

[3]

Born M, 1954, DYNAMICAL THEORY CRY

[4]

Cochran W., 1973, DYNAMICS ATOMS CRYST

[5] THEORY OF THE DIELECTRIC CONSTANTS OF ALKALI HALIDE CRYSTALS [J].

DICK, BG ;

OVERHAUSER, AW .

PHYSICAL REVIEW, 1958, 112 (01) :90-103

[6] On the stability of certain heteropolar crystals [J].

Evjen, HM .

PHYSICAL REVIEW, 1932, 39 (04) :675-687

[7]

EWARLD PP, 1917, ANN PHYS PARIS, V54, P557

[8]

EWARLD PP, 1917, ANN PHYS PARIS, V54, P519

[9] SINGLE-CENTER ORBITAL LOCALIZATION [J].

GILBERT, TL ;

KUNZ, AB .

PHYSICAL REVIEW B, 1974, 10 (08) :3706-3710

[10]

GILBERT TL, 1964, MOL ORBITALS CHEM PH, P405