Table of Contents
ISRN Condensed Matter Physics
Volume 2011, Article ID 290741, 7 pages
Research Article

First-Principles Study of Electronic Structure and Optical Properties of Tetragonal PbMoO𝟒

State Key Laboratory of Solidification Processing, School of Materials Science and Engineering, Northwestern Polytechnical University, Xi'an, Shaanxi 710072, China

Received 24 July 2011; Accepted 24 August 2011

Academic Editors: S. Bud'ko and A. Zagoskin

Copyright © 2011 Qi-Jun Liu et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.


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.