Nonempirical quantum-chemical calculation of the electric field gradient at the <SUP>51</SUP>V nucleus sites in alkali metavanadates

作     者：Vorotilova, LS Dmitrieva, LV Lavrov, SA Shchegolev, BF 

作者机构：Russian Acad Sci IV Grebenshchikov Silicate Chem Inst St Petersburg 199155 Russia 

出 版 物：《PHYSICS OF THE SOLID STATE》 (固体物理学)

年 卷 期：2002年第44卷第10期

页      面：1864-1868页

核心收录：

学科分类：07[理学] 070203[理学-原子与分子物理] 0702[理学-物理学] 

主　　题：nuclei (nuclear physics) field gradient Cluster model Tensor Crystal structure types Clusters vanadates crystals Lithium computational scheme comparative experiment Vanadium 

摘      要：The electric-field gradient tensor at the vanadium nucleus site was calculated ab initio within a cluster model for chained vanadates XVO3 (X = Li, Na, K). A comparison with experiment showed that it suffices to consider only small (VO4)(3-) and (V3O10)(5-) clusters in crystals of this type. The calculation scheme stability with respect to increasing cluster size was analyzed. (C) 2002 MAIK Nauka/Interperiodica.