First-principles study of the effect of La substitution on the electronic and optical properties of Pb(ZrxTi1−x)O3crystal

Autor:	Masoud Majidiyan, Javad Baedi, M R Benam
Rok vydání:	2010
Předmět:	Generalized gradient Materials science Condensed matter physics Dielectric tensor Band gap Plane wave Direct and indirect band gaps Insulator (electricity) Density functional theory Condensed Matter Physics Refractive index Mathematical Physics Atomic and Molecular Physics and Optics
Zdroj:	Physica Scripta. 81:035701
ISSN:	1402-4896 0031-8949
DOI:	10.1088/0031-8949/81/03/035701
Popis:	We studied the optical and electronic properties of Pb0.92La0.08 (Zr0.67Ti0.33)O3 compound (PLZT). Calculations were performed in the framework of density functional theory (DFT), using the full-potential linearized augmented plane wave (FP-LAPW) method with generalized gradient approximation (GGA) for correlation potential. Optical properties were obtained using Kramers–Kronig transformations in the imaginary dielectric tensor. The result shows that this compound is a direct band gap insulator with an energy gap of about 2.29 eV, which is comparable with the experimental result. It also has a little birefractive character, which has been confirmed by experiment. We also obtained the refraction index in 665 nm as about 2.58, which is in good agreement with its experimental value, i.e. 2.36.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::c2428e69ffb60dc0122ec101b9f3cfa5 https://doi.org/10.1088/0031-8949/81/03/035701 Zobrazit plný text záznamu