GEOMETRY OPTIMIZATION OF ZN1-XMNXS STRUCTURES BY SCF CNDO AND INDO METHODS

被引：7

作者：

STAVREV, KK ^{[1
]}

KYNEV, KD ^{[1
]}

STNIKOLOV, G ^{[1
]}

机构：

[1] BULGARIAN ACAD SCI,INST GEN & INORGAN CHEM,BU-1040 SOFIA,BULGARIA

来源：

JOURNAL OF CRYSTAL GROWTH | 1990年 / 101卷 / 1-4期

关键词：

D O I：

10.1016/0022-0248(90)91000-G

中图分类号：

O7 [晶体学];

学科分类号：

0702 ; 070205 ; 0703 ; 080501 ;

摘要：

The clustering of Mn ions in the ZnS host lattice is studied by CNDO and INDO methods. The clustered structures were found to be of much lower energy than those with uniform distributions. This effect was explained in terms of the electron delocalization and orbital sharing which are more favoured in the low symmetry clustered compounds. A new interpretation of the spectral bands observed at high Mn concentrations is put forward. © 1989.

引用

页码：376 / 378

页数：3

共 28 条

[1] EXCITATION-SPECTRA OF PHOTOLUMINESCENCE BANDS IN CD1-XMNXTE [J].

AMBRAZEVICIUS, G ;

BABONAS, G ;

RUD, YV .

PHYSICA STATUS SOLIDI B-BASIC RESEARCH, 1984, 125 (02) :759-764

[2]

[Anonymous], 1970, APPROXIMATE MOL ORBI

[3] MODELS FOR TEMPERATURE-DEPENDENCE OF PHOTOLUMINESCENCE BANDS IN CD1-XMNXTE [J].

BECKER, WM ;

BYLSMA, R ;

MORIWAKI, MM ;

TAO, RY ;

RICHARDSON, JW .

SOLID STATE COMMUNICATIONS, 1984, 49 (03) :245-248

[4] ON THE EXCITATION AND EMISSION OF THE INFRARED LUMINESCENCE OF WIDE BAND-GAP MN II VI SEMIMAGNETIC SEMICONDUCTORS [J].

BENECKE, C ;

BUSSE, W ;

GUMLICH, HE ;

HOFFMANN, H ;

HOFFMANN, S ;

KROST, A ;

WALDMANN, H .

PHYSICA STATUS SOLIDI B-BASIC RESEARCH, 1989, 153 (01) :391-402

[5] TIME-RESOLVED SPECTROSCOPY OF THE LOW-ENERGY EMISSION BANDS OF HIGHLY DOPED ZN1-XMNXS [J].

BENECKE, C ;

BUSSE, W ;

GUMLICH, HE ;

MOROS, HJ .

PHYSICA STATUS SOLIDI B-BASIC RESEARCH, 1987, 142 (01) :301-309

[6] SYSTEMS OF ZERO-PHONON LINES DUE TO MN-2+ PAIRS IN ZNS [J].

BENECKE, C ;

BUSSE, W ;

GUMLICH, HE ;

POHL, UW .

PHYSICA STATUS SOLIDI B-BASIC RESEARCH, 1985, 128 (02) :701-707

[7] EVIDENCE OF DIFFERENT MN LUMINESCENCE-CENTERS IN ZN1-XMNXS BY TIME RESOLVED LASER SPECTROSCOPY [J].

BENECKE, C ;

BUSSE, W ;

GUMLICH, HE ;

MOROS, HJ .

JOURNAL OF LUMINESCENCE, 1988, 40-1 :627-628

[8]

BOCA R, 1983, POLYHEDRON, V2, P291

[9]

BOCA R, 1984, PROGRAM MOSEM 3

[10] TIME-DEPENDENT LUMINESCENCE SPECTROSCOPY OF HIGHLY DOPED ZN1-XMNXS AND CD1-XMNXTE [J].

BUSSE, W ;

GUMLICH, HE ;

KRAUSE, M ;

MOROS, HJ ;

SCHLIWINSKI, J ;

TSCHIERSE, D .

JOURNAL OF LUMINESCENCE, 1984, 31-2 (DEC) :421-423

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