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Structural, electronic and optical properties of lead zirconate
Author(s) -
Baedi J.,
Hosseini S. M.,
Kompany A.,
Kakhki E. Attaran
Publication year - 2008
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.200743493
Subject(s) - refractive index , orthorhombic crystal system , molar absorptivity , density functional theory , birefringence , dielectric , zirconate , electronic band structure , condensed matter physics , optical conductivity , materials science , plane wave , molecular physics , electronic structure , chemistry , optics , crystallography , computational chemistry , physics , optoelectronics , crystal structure , titanate , ceramic , composite material
The structure, the band structure, the total density of states, the dielectric function, the extinction coefficient and the refractive index have been calculated for lead zirconate (PbZrO 3 ) using density functional theory (DFT). The full potential linearized augmented plane wave (FL‐LAPW) method was used with the generalized gradient approximation (GGA). Calculations of the optical spectra have been performed for the energy range 0–28 eV. It is shown that the orthorhombic PbZrO 3 , which is optically negative, exhibits a biaxial birefringence and its refractive index is smallest along the a ‐axis ( n a (0) = 2.32, n b (0) = 2.36 and n c (0) = 2.34) which is close to the experimental value. (© 2008 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)