Quantum chemical modelling of perovskite solid solutions

被引：38
|
作者：
Eglitis, RI [1 ]
Kotomin, EA
Borstel, G
机构：
[1] Univ Osnabruck, Fachbereich Phys, D-49069 Osnabruck, Germany
[2] Latvian State Univ, Inst Solid State Phys, LV-1063 Riga, Latvia
来源：
JOURNAL OF PHYSICS-CONDENSED MATTER | 2000年 / 12卷 / 26期
关键词：
D O I：
10.1088/0953-8984/12/26/102
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
In line with our previous study (Eglitis R I et al 1998 J. Phys.: Condens. Matter 10 6271) for a single Nb impurity and Nb clusters in KTaO3 we present here the results of calculations for a series of perovskite KNbxTa1-xO3 (KTN) solid solutions (x = 0, 0.125, 0.25, 0.75, and 1). The quantum chemical method of the intermediate neglect of the differential overlap (INDO) combined with the large unit cell (LUC) periodic model is used. According to the INDO calculations, Nh impurity becomes off-centre in KTaO3 already at the lowest studied Nb concentration. Its off-centre displacement is in a good agreement with XAFS measurements. We compare our results with previous FP-LMTO calculations.
引用
收藏
页码：L431 / L434
页数：4
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