An ab initio study of the lattice distortions induced by nonisovalent Ge2+, Sn2+, and Pb2+ substitutional impurities in crystalline NaCl

被引:8
作者
Aguado, A [1 ]
机构
[1] Univ Valladolid, Fac Ciencias, Dept Fis Teor, E-47011 Valladolid, Spain
关键词
D O I
10.1063/1.1352729
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
A theoretical analysis of the lattice distortions induced by nonisovalent Ge2+, Sn2+, and Pb2+ substitutional impurities in crystalline NaCl, and of the off-center equilibrium position adopted by those impurities in their ground ns(2) electronic configuration is presented. The calculations are based in the cluster approach, and involve large active clusters embedded in an accurate quantal representation of the crystalline environment. The charge compensation problem is dealt with by considering several allocations of a cationic vacancy in the host lattice. The obtained distortions involve in all cases the concerted movement of a large number of host crystal ions. Those distortions are presented and discussed in terms of simple packing and Madelung considerations. (C) 2001 American Institute of Physics.
引用
收藏
页码:5256 / 5263
页数:8
相关论文
共 55 条
[1]   Ab initio calculation of the lattice distortions induced by substitutional Ag- and Cu- impurities in alkali halide crystals [J].
Aguado, A ;
López, JM ;
Alonso, JA .
PHYSICAL REVIEW B, 2000, 62 (05) :3086-3092
[2]   Lattice distortions around a Tl+ impurity in NaI:Tl+ and CsI:Tl+ scintillators:: An ab initio study involving large active clusters [J].
Aguado, A ;
Ayuela, A ;
Lopez, JM ;
Alonso, JA .
PHYSICAL REVIEW B, 1998, 58 (18) :11964-11969
[3]   Ga+, In+, and Tl+ impurities in alkali halide crystals:: Distortion trends [J].
Aguado, A .
JOURNAL OF CHEMICAL PHYSICS, 2000, 113 (19) :8680-8685
[4]   Structures and stabilities of doubly charged (MgO)nMg2+ (n=1-29) cluster ions [J].
Aguado, A ;
López-Gejo, F ;
López, JM .
JOURNAL OF CHEMICAL PHYSICS, 1999, 110 (10) :4788-4796
[5]   Structures and stabilities of CaO and MgO clusters and cluster ions:: An alternative interpretation of the experimental mass spectra [J].
Aguado, A ;
López, JM .
JOURNAL OF PHYSICAL CHEMISTRY B, 2000, 104 (35) :8398-8405
[6]  
[Anonymous], LUMINESCENT MAT
[7]  
Ashcroft N. W., 1973, SOLID STATE PHYS
[8]   ODMR IN TRIPLET EXCITED-STATES OF NS2 IONS IN ALKALI-HALIDE CRYSTALS [J].
BARANOV, PG ;
VETROV, VA ;
ROMANOV, NG ;
TOPA, V .
PHYSICA STATUS SOLIDI B-BASIC RESEARCH, 1986, 136 (02) :699-707
[9]   ELECTRONIC AND ATOMIC-STRUCTURE OF MN-DOPED CAF2 - AN X-RAY-ABSORPTION NEAR-EDGE STRUCTURE AND EXTENDED X-RAY-ABSORPTION FINE-STRUCTURE STUDY [J].
BARKYOUMB, JH ;
MANSOUR, AN .
PHYSICAL REVIEW B, 1992, 46 (14) :8768-8776
[10]   THE DEFECT STRUCTURE OF ANION EXCESS CAF2 [J].
CATLOW, CRA ;
CHADWICK, AV ;
CORISH, J .
JOURNAL OF SOLID STATE CHEMISTRY, 1983, 48 (01) :65-76