ELECTRONIC-STRUCTURE OF NACUO2

被引：12

作者：

SINGH, DJ

机构：

[1] Complex Systems Theory Branch, Naval Research Laboratory, Washington

来源：

PHYSICAL REVIEW B | 1994年 / 49卷 / 03期

关键词：

D O I：

10.1103/PhysRevB.49.1580

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The electronic structure of NaCuO2 has been calculated within the local-density approximation, using an extended general-potential linearized-augmented-plane-wave method. These calculations reveal that (i) NaCuO2 is a conventional insulator with a band gap arising from simple covalent effects and (ii) Cu is far from trivalent in this material.

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页码：1580 / 1585

页数：6

相关论文

共 24 条

[1]

[Anonymous], COMMUNICATION

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

BALDERESCHI, A .

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

[3] SPECIAL POINTS IN BRILLOUIN ZONE [J].

CHADI, DJ ;

COHEN, ML .

PHYSICAL REVIEW B, 1973, 8 (12) :5747-5753

[4] EXPLICIT LOCAL EXCHANGE-CORRELATION POTENTIALS [J].

HEDIN, L ;

LUNDQVIS.BI .

JOURNAL OF PHYSICS PART C SOLID STATE PHYSICS, 1971, 4 (14) :2064-&

[5] CRYSTAL STRUCTURE OF NACUO2 [J].

HESTERMANN, K ;

HOPPE, R .

ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE, 1969, 367 (5-6) :261-+

[6] ELECTRONIC STRUCTURE OF HCP YTTERBIUM [J].

JEPSEN, O ;

ANDERSEN, OK .

SOLID STATE COMMUNICATIONS, 1971, 9 (20) :1763-+

[7] CHEMICAL-SHIFTS FOR MONOVALENT, DIVALENT AND TRIVALENT CU COMPOUNDS [J].

KARLSSON, K ;

GUNNARSSON, O ;

JEPSEN, O .

JOURNAL OF PHYSICS-CONDENSED MATTER, 1992, 4 (03) :895-909

[8] NUMERICAL CALCULATION OF DENSITY OF STATES AND RELATED PROPERTIES [J].

LEHMANN, G ;

TAUT, M .

PHYSICA STATUS SOLIDI B-BASIC RESEARCH, 1972, 54 (02) :469-477

[9]

LEHMANN G, 1970, PHYS STATUS SOLIDI, V37, pK57

[10] ORIGIN OF THE BAND-GAP IN THE NEGATIVE CHARGE-TRANSFER-ENERGY COMPOUND NACUO2 [J].

MIZOKAWA, T ;

NAMATAME, H ;

FUJIMORI, A ;

AKEYAMA, K ;

KONDOH, H ;

KURODA, H ;

KOSUGI, N .

PHYSICAL REVIEW LETTERS, 1991, 67 (12) :1638-1641