First-Principles Study of Electronic Structure and Optical Properties of Tetragonal PbMoO4
Joint Authors
Liu, Qi-Jun
Tian, Hao
Liu, Zheng-Tang
Feng, Li-Ping
Source
Issue
Vol. 2011, Issue 2011 (31 Dec. 2011), pp.1-7, 7 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2011-11-03
Country of Publication
Egypt
No. of Pages
7
Main Subjects
Abstract EN
Using the plane-wave ultrasoft pseudopotential technique based on the first-principles density functional theory (DFT), we have studied the structural, electronic, chemical bonding, and optical properties of tetragonal PbMoO4.
The obtained structural parameters are in good agreement with experiments.
Band structure, density of states, and chemical bonding are calculated and shown.
It is found that tetragonal PbMoO4 is an indirect band gap.
The dielectric function, refractive index, extinction coefficient, reflectivity, absorption coefficient, loss function, and conductivity function are calculated for radiation up to 20 eV.
American Psychological Association (APA)
Liu, Qi-Jun& Liu, Zheng-Tang& Feng, Li-Ping& Tian, Hao. 2011. First-Principles Study of Electronic Structure and Optical Properties of Tetragonal PbMoO4. ISRN Condensed Matter Physics،Vol. 2011, no. 2011, pp.1-7.
https://search.emarefa.net/detail/BIM-460793
Modern Language Association (MLA)
Liu, Qi-Jun…[et al.]. First-Principles Study of Electronic Structure and Optical Properties of Tetragonal PbMoO4. ISRN Condensed Matter Physics No. 2011 (2011), pp.1-7.
https://search.emarefa.net/detail/BIM-460793
American Medical Association (AMA)
Liu, Qi-Jun& Liu, Zheng-Tang& Feng, Li-Ping& Tian, Hao. First-Principles Study of Electronic Structure and Optical Properties of Tetragonal PbMoO4. ISRN Condensed Matter Physics. 2011. Vol. 2011, no. 2011, pp.1-7.
https://search.emarefa.net/detail/BIM-460793
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-460793