CORRELATED HARTREE-FOCK ELECTRONIC-STRUCTURE OF ZNO AND ZNS

被引：14

作者：

JAFFE, JE

PANDEY, R

KUNZ, AB

机构：

[1] Department of Physics, Michigan Technological University, Houghton

来源：

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS | 1991年 / 52卷 / 06期

关键词：

HARTREE-FOCK; CORRELATION; BAND STRUCTURE; ZNO; ZNS; P-D HYBRIDIZATION; BAND GAP ANOMALY;

D O I：

10.1016/0022-3697(91)90073-9

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The band structures of ZnO and ZnS have been calculated by an all-electron Hartree-Fock method including correlation corrections. The goal is to evaluate the applicability to polar semiconductors of this highly efficient computational method, which was originally designed for closed-shell ionic systems, and to study the role of Zn 3d-band states in the electronic and optical properties of these materials. Comparison is made to the results of other calculations and to optical and photoemission data.

引用

页码：755 / 760

页数：6

共 46 条

[11]

Clementi E., 1974, Atomic Data and Nuclear Data Tables, V14, P177, DOI 10.1016/S0092-640X(74)80016-1

[12]

COCHRAN G, 1981, THESIS U ILLINOIS

[13] BAND STRUCTURES AND PSEUDOPOTENTIAL FORM FACTORS FOR 14 SEMICONDUCTORS OF DIAMOND AND ZINC-BLENDE STRUCTURES [J].

COHEN, ML ;

BERGSTRESSER, TK .

PHYSICAL REVIEW, 1966, 141 (02) :789-+

[14] ENERGY BAND STRUCTURES OF CUBIC ZNS ZNSE ZNTE AND CDTE (KORRINGA-KOHN-ROSTOKER METHOD) [J].

ECKELT, P .

PHYSICA STATUS SOLIDI, 1967, 23 (01) :307-&

[15] SELF-CONSISTENT DIRAC SLATER CALCULATIONS FOR MOLECULES AND EMBEDDED CLUSTERS [J].

ELLIS, DE ;

GOODMAN, GL .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1984, 25 (01) :185-200

[16]

HITIER G, 1980, THESIS U PARIS

[17] INTERBAND MAGNETOREFLECTION OF ZNO [J].

HUMMER, K .

PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 1973, 56 (01) :249-260

[18] 1ST SURFACE ELECTRONIC-STRUCTURE OF A WURTZITE-TYPE SEMICONDUCTOR THE POLAR AND NON-POLAR SURFACES OF ZNO [J].

IVANOV, I ;

POLLMANN, J .

SOLID STATE COMMUNICATIONS, 1980, 36 (04) :361-364

[19] EFFECTS OF SURFACE RELAXATION ON THE ELECTRONIC-STRUCTURE OF ZNO (1010) [J].

IVANOV, I ;

POLLMANN, J .

JOURNAL OF VACUUM SCIENCE & TECHNOLOGY, 1981, 19 (03) :344-346

[20] ELECTRONIC CHARGE DENSITIES FOR ZNS IN WURTZITE AND ZINCBLENDE STRUCTURES [J].

JOANNOPO.JD ;

COHEN, ML .

JOURNAL OF PHYSICS C-SOLID STATE PHYSICS, 1973, 6 (09) :1572-1585

← 1 2 3 4 5 →