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Simulation of electronic density of states and optical properties of PbB 4 O 7 by first‐principles DFT method
Author(s) -
Wang Hui,
Wang Yufang,
Cao Xuewei,
Zhang Lei,
Feng Min,
Lan Guoxiang
Publication year - 2009
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.200844121
Subject(s) - refractive index , valence (chemistry) , band gap , anisotropy , density of states , density functional theory , condensed matter physics , direct and indirect band gaps , electronic band structure , birefringence , electronic structure , chemistry , materials science , molecular physics , optics , physics , computational chemistry , optoelectronics , organic chemistry
Abstract First‐principles calculations based on the density functional theory and the generalized gradient approximation were carried out to systematically investigate the electronic structure and linear optical properties of lead tetraborate (PbB 4 O 7 ; PTB) single crystals. An indirect band gap of 4.34 eV is obtained. The valence band top is at the X‐point and the conduction band is at the Γ‐point. The calculated total and partial densities of states indicate that the top valence band is constructed from O 2p states and the low conduction band mainly consists of Pb 6p states. The optical absorption spectra show several prominent structures but with very small directional anisotropy. PTB crystals have a higher refractive index but a small birefringence. The calculated frequency‐dependent refractive index is in good agreement with experimental data. (© 2009 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)