Open AccessOptical properties of SrTiO3 and SrHfO3 by first principle calculations
Author(s) -
Yuanxu Wang,
Chunlei Wang,
Zhong Wei-Lie,
Zhao Ming-Lei,
Jichao Li,
Xu Xue
Publication year - 2004
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.53.214
Subject(s) - dielectric function , attenuation coefficient , plane wave , materials science , reflectivity , dielectric , plane (geometry) , function (biology) , condensed matter physics , absorption (acoustics) , spectral line , optics , physics , optoelectronics , quantum mechanics , mathematics , geometry , evolutionary biology , biology
We have calculated the optical properties (the imaginary part of dielectric function ε2(ω), the optical absorption coefficient I(ω), the reflectivity R(ω) of SrTiO3 and SrHfO3 by the full potential linearized augmented plane wave (FLAPW)method. Through comparing their optical properties, we obtained the ifference between SrTiO3 and SrHfO3 and explained such a difference. Our calculated optical spectra have mainly four peaks around 4.4, 7.4, 8.3 and 23.6 eV, and the peak at about 4.4eV is sharp and high. Our calculated results are in good agreement with the experimental data.