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Study of the electronic structures of CaMoO 4 crystal related to oxygen vacancy
Author(s) -
Pu Chunying,
Liu Tingyu,
Zhang Qiren
Publication year - 2008
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.200743263
Subject(s) - vacancy defect , molybdenum , electronic band structure , atomic physics , electronic structure , chemistry , conduction band , oxygen , crystal structure , crystal (programming language) , lattice (music) , condensed matter physics , crystallography , inorganic chemistry , physics , computational chemistry , quantum mechanics , electron , organic chemistry , computer science , acoustics , programming language
The electronic structure of CaMoO 4 crystal containing oxygen vacancy with the optimized lattice structure is studied within the framework of the fully relativistic self‐consistent Dirac–Slater theory, using a numerically discrete variational (DV‐Xα) method. The calculated results indicate that the oxygen vacancy causes the appearance of the 4d state of molybdenum in the forbidden band. The optical transition energy from the 2p state of oxygen to the 4d state of molybdenum is 2.23 eV, corresponding to the 557 nm absorption band, which is very close to the experimental results. The F and F + centers have donor energy levels and they occur in the forbidden band below the conduction band at 0.8 eV and 1.3 eV, respectively. (© 2008 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)