Open AccessAb initio investigations of structural, elastic, electronic and optical properties of the fluoroperovskite TIXF3 (X=Ca, Cd, Hg, and Mg) compounds
Author(s) -
Sajid Khan,
Shams u Zaman,
Rashid Ahmad,
Nasir Mehmood,
Muhammad Arif,
H J Kim
Publication year - 2020
Publication title -
materials research express
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.383
H-Index - 35
ISSN - 2053-1591
DOI - 10.1088/2053-1591/ab5e37
Subject(s) - optical conductivity , ab initio , density functional theory , ab initio quantum chemistry methods , refractive index , condensed matter physics , electronic band structure , bulk modulus , chemistry , local density approximation , density of states , electronic structure , band gap , anisotropy , plane wave , materials science , molecular physics , computational chemistry , physics , optics , molecule , organic chemistry , optoelectronics