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First‐principles study of the electronic structures and absorption spectra for the PbMoO 4 crystal with lead vacancy
Author(s) -
Chen Jianyu,
Liu Tingyu,
Cao Dunhua,
Zhao Guangjun
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.200743403
Subject(s) - castep , vacancy defect , crystal (programming language) , density functional theory , absorption spectroscopy , crystal structure , absorption (acoustics) , spectral line , lattice (music) , crystallography , band gap , materials science , chemistry , atomic physics , physics , computational chemistry , optics , optoelectronics , quantum mechanics , computer science , acoustics , composite material , programming language
The electronic structures and absorption spectra for the perfect PbMoO 4 crystal and the crystal containing lead vacancy $ {\rm V}^{2-}_{\rm Pb} $ with lattice structure optimized are calculated using density functional theory code CASTEP. The calculated absorption spectra of the PbMoO 4 crystal containing $ {\rm V}^{2-}_{\rm Pb} $ exhibit three absorption bands peaking at 2.0 eV (620 nm), 3.0 eV (413 nm) and 3.3 eV (375 nm), which are in good agreement with experimental values. The theory predicts that the 390 nm, 430 nm and 580 nm absorption bands are related to the existence of $ {\rm V}^{2-}_{\rm Pb} $ in the PbMoO 4 crystal. (© 2008 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)