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Effect of off‐diagonal dielectric response on optical properties of LaTiO 3
Author(s) -
Krasovska O. V.,
Antonov V. N.,
Krasovskii E. E.,
Schattke W.
Publication year - 2006
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.200642012
Subject(s) - dielectric function , optical conductivity , dielectric , condensed matter physics , conductivity , ab initio , reflectivity , spectral line , chemistry , field (mathematics) , local field , molecular physics , electronic band structure , materials science , physics , optics , optoelectronics , quantum mechanics , mathematics , organic chemistry , pure mathematics
Optical spectra of LaTiO 3 are analyzed on the basis of an ab initio macroscopic dielectric function. The energy band structure and microscopic dielectric matrix are calculated with the extended linear augmented plane wave (ELAPW)‐ k · p method. The origin of UV spectral structures is elucidated. LaTiO 3 is compared with SrTiO 3 and BaTiO 3 perovskites, and chemical trends in the formation of the UV reflectivity are discussed. The inclusion of local field corrections shifts spectral structures due to semi‐core La 5p and Ti 3p excitations by several eV to higher energies. Calculated reflectivity and optical conductivity curves agree well with the experiment. (© 2006 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)