Open AccessTHEORETIC CALCULATION ON THE ELECTRONIC STRUCTURE OF PbWO4 CRYSTALS
Author(s) -
Xiaoling Ye,
Xiaoyu Yang,
Shi Chao-Shu,
Changxin Guo
Publication year - 1999
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.48.1923
Subject(s) - synchrotron radiation , physics , valence (chemistry) , band gap , electronic structure , electronic band structure , atomic physics , valence band , direct and indirect band gaps , semimetal , conduction band , condensed matter physics , quantum mechanics , electron
The electronic structure in UV-VUV region of PbWO4 crystaly is studied in a molecular-cluster model within the framework of the fully relativistic self-consistent Dirac-Slater theory,using a nu-merical discrete variational (DV-Xα) method.From the calculation,the fundamental gap is found to be around 4.4eV,the top of valence band is formed almost purely by O 2p and has certain Pb 6s component in the band,W 5d is at the bottom of the conduction band,Pb 6s narrow band is just be-low the valence band.These results are in reasonable agreement with experimental data measured in the fundamental absorption region using VUV synchrotron radiation.