Title : First – principles study of the Electronic structure of BaTiO3 using Different Approximations ( First – principles study of the Electronic structure of BaTiO3 using Different Approximations )
Authors: Mohammad Hosseini , Nasser Shahtahmassebi ,
Full TextAbstract
The electronic structure, energy band structure, and density of states (DOS) in paraelectric cubic crystal BaTiO3 are studied by using the full potential-linearized augmented plane wave (FP-LAPW) method in the framework of density functional theory (DFT), with the generalized gradient approximation (GGA). The results show a direct band gap of 1.95 eV at the
Keywords
PACS numbers: 71.15.Mb
@article{paperid:201460,
author = {Hosseini, Mohammad and Shahtahmassebi, Nasser},
title = {First – principles study of the Electronic structure of BaTiO3 using Different Approximations},
journal = {Chinese Journal of Physics},
year = {2004},
volume = {42},
number = {5},
month = {March},
issn = {0577-9073},
pages = {619--628},
numpages = {9},
keywords = {PACS numbers: 71.15.Mb},
}
%0 Journal Article
%T First – principles study of the Electronic structure of BaTiO3 using Different Approximations
%A Hosseini, Mohammad
%A Shahtahmassebi, Nasser
%J Chinese Journal of Physics
%@ 0577-9073
%D 2004
