Variational method for the generation of localized Wannier functions on the basis of Bloch functions

被引：28

作者：

Smirnov, VP ^{[1
]}

Usvyat, DE ^{[1
]}

机构：

[1] Inst Fine Mech & Opt, St Petersburg 197101, Russia

来源：

PHYSICAL REVIEW B | 2001年 / 64卷 / 24期

关键词：

D O I：

10.1103/PhysRevB.64.245108

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

A simple and universal variational method for constructing localized Wannier functions from Bloch functions is proposed. The variational procedure is preceded by a symmetry analysis based on the induced representation theory and succeeded by a suitable orthogonalization procedure. The reliability of the method is demonstrated by computations of localized displacements in a one-dimensional diatomic lattice and it germanium lattice, of localized electronic states in a one-dimensional Kronig-Penney model, for the tipper valence bands of Si and MgO crystals.

引用

页数：8

共 37 条

[1] WANNIER FUNCTION FOR METALLIC HYDROGEN [J].

ANDREONI, W .

PHYSICAL REVIEW B, 1976, 14 (10) :4247-4253

[2]

BACRY H, 1988, LECTURE NOTES PHYS, V313, P291

[3] MEAN-VALUE POINT IN BRILLOUIN ZONE [J].

BALDERESCHI, A .

PHYSICAL REVIEW B, 1973, 7 (12) :5212-5215

[4]

BLOUNT EI, 1962, SOLID STATE PHYS, V13, P305

[5] ELECTRONIC-STRUCTURE OF HG1-XCDX TE ALLOYS AND CHARGE-DENSITY CALCULATIONS USING REPRESENTATIVE K POINTS [J].

CHADI, DJ ;

COHEN, ML .

PHYSICAL REVIEW B, 1973, 7 (02) :692-699

[6] ORTHOGONAL ORBITALS AND GENERALIZED WANNIER FUNCTIONS [J].

CLOIZEAUX, JD .

PHYSICAL REVIEW, 1963, 129 (02) :554-&

[7]

DESCLOIZEAUX J, 1964, PHYS REV, V135, pA685

[8]

DESCLOIZEAUX J, 1964, PHYS REV, V135, pA698

[9]

DOVESI R, 1996, COMPUTER CODE CRYSTA

[10]

Evarestov R.A., 1997, SPRINGER SERIES SOLI, V108

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