First principle studies of electronic structures and optical properties of MTiO3 (M=Ca, Sr, Ba)

Author:

Gao, L.  Ma, Z.  Fan, Q.  

Journal:

MATERIALS RESEARCH INNOVATIONS

Issue Date:

2014

Abstract(summary):

The electronic structures and optical properties of MTiO3 (M=Ca, Sr, Ba, group II in the periodic table) were studied using the first principle density functional theory. The results show that MTiO3 (M=Ca, Sr, Ba) has the similar energy band structures within the first Brillouin zone, its conduction bands move to a lower energy level and the band gap decreases (from 0.45 to 0.16 eV) with increasing atomic number of M. For the optical properties, refractive index, the real part of dielectric function and reflectivity rise with increasing M atomic number at a laser wavelength of 10.6 mu m, while the imaginary part of the dielectric function keeps zero.

Page:

1036---1039