MUFFIN-TIN APPROXIMATION IN CALCULATION OF ELECTRONIC BAND STRUCTURE

被引：40

作者：

BELEZNAY, F

LAWRENCE, MJ

机构：

[1] Research Institute for Technical Physics, Budapest

来源：

JOURNAL OF PHYSICS PART C SOLID STATE PHYSICS | 1968年 / 1卷 / 05期

关键词：

D O I：

10.1088/0022-3719/1/5/317

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

Several standard techniques for the calculation of electronic band structures in solids seem to require the crystal potential to be of 'muffin-tin' form, but an elementary calculation shows that contributions from variations of the potential in the interstitial region may easily be included in the secular determinants of the augmented plane wave and Korringa-Kohn-Rostoker-Ziman methods. The corrections in the Korringa-Kohn-Rostoker formalism are more complex. A numerical example for germanium shows that these terms can be significant.

引用

页码：1288 / &

共 14 条

[1]

Herman F., 1963, ATOMIC STRUCTURE CAL

[2] A new method for calculating wave functions in crystals [J].

Herring, C .

PHYSICAL REVIEW, 1940, 57 (12) :1169-1177

[3] RELATIONSHIP BETWEEN AUGMENTED-PLANE-WAVE AND KORRINGA-KOHN-ROSTOKER METHODS OF BAND THEORY [J].

JOHNSON, KH .

PHYSICAL REVIEW, 1966, 150 (02) :429-&

[4]

KIMBALL H, 1967, PHYS REV, V162, P600

[5] SOLUTION OF THE SCHRODINGER EQUATION IN PERIODIC LATTICES WITH AN APPLICATION TO METALLIC LITHIUM [J].

KOHN, W ;

ROSTOKER, N .

PHYSICAL REVIEW, 1954, 94 (05) :1111-1120

[6] ON THE CALCULATION OF THE ENERGY OF A BLOCH WAVE IN A METAL [J].

KORRINGA, J .

PHYSICA, 1947, 13 (6-7) :392-400

[7] PSEUDO-POTENTIAL MODELS IN THEORY OF BAND STRUCTURE [J].

LLOYD, P .

PROCEEDINGS OF THE PHYSICAL SOCIETY OF LONDON, 1965, 86 (552P) :825-&

[8]

MERTENS K, 1967, THESIS MARBURG U

[9] AN AUGMENTED PLANE-WAVE METHOD FOR THE PERIODIC POTENTIAL PROBLEM .2. [J].

SAFFREN, MM ;

SLATER, JC .

PHYSICAL REVIEW, 1953, 92 (05) :1126-1128

[10] BAND STRUCTURE OF SILVER CHLORIDE AND SILVER BROMIDE [J].

SCOP, PM .

PHYSICAL REVIEW, 1965, 139 (3A) :A934-&

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