Premium
Study of the electronic structures of sheelite and sheelite‐like PbWO 4
Author(s) -
Yi Zhijun,
Liu Tingyu,
Zhang Qiren,
Sun Yuanyuan
Publication year - 2006
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.200542076
Subject(s) - electronic structure , crystal structure , physics , crystal (programming language) , density of states , relaxation (psychology) , lattice (music) , condensed matter physics , atomic physics , crystallography , chemistry , psychology , social psychology , computer science , acoustics , programming language
The electronic structures of different types of PbWO 4 (PWO) crystal have been studied within the framework of the fully relativistic self‐consistent Dirac–Slater theory, using a numerically discrete variational (DV‐Xα) method. In the calculation, the lattice relaxation of sheelite‐like PWO (Pb 7.5 W 8 O 32 ) is considered. The densities of states and joint densities of states for sheelite and sheelite‐like PWO clusters are obtained. The calculated results indicate that the electronic structures of sheelite and sheelite‐like PWO clusters embedded in themselves are very similar. However, when the sheelite and sheelite‐like PWO clusters are embedded in each other the electronic structures change significantly; for example, peaks for density of states become undistinguishable, and some states even become forbidden. The calculated results show that stolzite‐type PWO may be the most stable structure and the physical properties of the PWO crystal are sensitive to its structure. (© 2006 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)