STRUCTURE AND INTERACTION OF IMPURITY VACANCY (MG2+-V-C) DIPOLES IN CRYSTALLINE LIF

被引:16
作者
GAVARTIN, JL [1 ]
SHIDLOVSKAYA, EK [1 ]
SHLUGER, AL [1 ]
VARAKSIN, AN [1 ]
机构
[1] SM KIROV POLYTECH INST,SVERDLOVSK,USSR
关键词
D O I
10.1088/0953-8984/3/14/003
中图分类号
O469 [凝聚态物理学];
学科分类号
070205 ;
摘要
Both the spatial and electronic structure of Mg2+, V(c)- and (Mg2+-V(c)-)n centres (n = 1, 4) in a LiF crystal have been calculated by semiempirical techniques of pair potentials and INDO. Crystal polarization was taken into account in a self-consistent way in terms of the Mott-Littleton approach. It is shown that a consistent choice of parametrization of both methods gives rather close values for displacements of ions surrounding the centres under study. The Mg2+ compensation by a cation vacancy located in its nearest surrounding along the [110] axis is found to be most energetically favourable. It is shown that the aggregation of impurity-vacancy dipoles can lead to the formation of a phase with a periodical structure differing from the traditional Suzuki phase.
引用
收藏
页码:2237 / 2245
页数:9
相关论文
共 31 条
[1]  
[Anonymous], 1970, APPROXIMATE MOL ORBI
[2]   A THEORETICAL-STUDY OF THE FORMATION AND AGGREGATION OF VACANCY IMPURITY DIPOLES IN DI-VALENTLY DOPED ALKALI-HALIDE CRYSTALS [J].
BANNON, NM ;
CORISH, J ;
JACOBS, PWM .
PHILOSOPHICAL MAGAZINE A-PHYSICS OF CONDENSED MATTER STRUCTURE DEFECTS AND MECHANICAL PROPERTIES, 1985, 51 (06) :797-814
[3]   DEFECT ENERGETICS IN ALPHA-AL2O3 AND RUTILE TIO2 [J].
CATLOW, CRA ;
JAMES, R ;
MACKRODT, WC ;
STEWART, RF .
PHYSICAL REVIEW B, 1982, 25 (02) :1006-1026
[4]   INTERIONIC POTENTIALS FOR ALKALI-HALIDES [J].
CATLOW, CRA ;
DILLER, KM ;
NORGETT, MJ .
JOURNAL OF PHYSICS C-SOLID STATE PHYSICS, 1977, 10 (09) :1395-1412
[5]   MOTT LITTLETON CALCULATIONS IN SOLID-STATE CHEMISTRY AND PHYSICS [J].
CATLOW, CRA .
JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS II, 1989, 85 :335-340
[6]   THE CALCULATED DEFECT STRUCTURE OF BULK AND (001) SURFACE CATION DOPANTS IN MGO [J].
COLBOURN, EA ;
MACKRODT, WC .
JOURNAL OF MATERIALS SCIENCE, 1982, 17 (10) :3021-3038
[7]   A THEORETICAL-STUDY OF THE AGGREGATION OF ALKALINE-EARTH CATIONS IN CRYSTALLINE NACL, KCL AND KBR [J].
CORISH, J ;
QUIGLEY, JM ;
JACOBS, PWM ;
CATLOW, CRA .
PHILOSOPHICAL MAGAZINE A-PHYSICS OF CONDENSED MATTER STRUCTURE DEFECTS AND MECHANICAL PROPERTIES, 1981, 44 (01) :13-30
[8]  
EVARESTOV RA, 1979, PHYS STATUS SOLIDI B, V93, P496
[9]   A COMPARISON OF DEFECT ENERGIES IN MGO USING MOTT-LITTLETON AND QUANTUM-MECHANICAL PROCEDURES [J].
GRIMES, RW ;
CATLOW, CRA ;
STONEHAM, AM .
JOURNAL OF PHYSICS-CONDENSED MATTER, 1989, 1 (40) :7367-7384
[10]   INITIAL PRODUCTION OF DEFECTS IN ALKALI-HALIDES - F AND H CENTER PRODUCTION BY NON-RADIATIVE DECAY OF SELF-TRAPPED EXCITON [J].
ITOH, N ;
STONEHAM, AM ;
HARKER, AH .
JOURNAL OF PHYSICS C-SOLID STATE PHYSICS, 1977, 10 (21) :4197-4209