Simulation of electronic density of states and optical properties of PbB4O7 by first-principles DFT method

• Published in: Physica Status Solidi (b) Vol. 246; no. 2; pp. 437 - 443
• Main Authors: Wang, Hui, Wang, Yufang, Cao, Xuewei, Zhang, Lei, Feng, Min, Lan, Guoxiang
• Format: Journal Article
• Language: English
• Published: Berlin WILEY-VCH Verlag 01.02.2009; WILEY‐VCH Verlag; Wiley-VCH
• Subjects: 42.70.Mp; 71.15.Mb; 71.20.−b; Birefringence (including stress birefringence, flow birefringence, etc.); Condensed matter: electronic structure, electrical, magnetic, and optical properties; Electron density of states and band structure of crystalline solids; Electron states; Exact sciences and technology; Methods of electronic structure calculations; Optical properties and condensed-matter spectroscopy and other interactions of matter with particles and radiation; Optical properties of bulk materials and thin films; Other inorganic compounds; Physics; Band structure; Frequency dependence; Monocrystals; Anisotropy; Refractive index; Optical properties; Lead Borates; Density functional method; Birefringence; Generalized gradient approximation; Absorption spectra; Electronic density of states
• ISSN: 0370-1972; 1521-3951
• DOI: 10.1002/pssb.200844121

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 (PbB4O7; 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)