Open AccessFirst-principles study of structural, elastic, electronic and optical properties of cubic perovskite LiMgF3 for novel applications
Author(s) -
K. Ephraim Babu,
K. Neeraja,
D. Deenabandhu,
A. Mary Vijaya Ratna,
Vipin Kumar,
K. Bueala Kumari,
Paulos Taddesse,
G. Tewodros Aregai,
M. V. K. Mehar,
B. Hari Babu,
K. Samatha,
V. Veeraiah
Publication year - 2020
Publication title -
journal of physics. conference series
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.21
H-Index - 85
eISSN - 1742-6596
pISSN - 1742-6588
DOI - 10.1088/1742-6596/1495/1/012010
Subject(s) - refractive index , materials science , shear modulus , band gap , optical conductivity , condensed matter physics , molar absorptivity , bulk modulus , elastic modulus , anisotropy , electronic band structure , optics , optoelectronics , composite material , physics
Structural, elastic and optoelectronic properties of materials are important to identify their applications in technology. In the present paper LiMgF 3 is investigated to obtain these properties using the highly accurate full-potential linearized augmented plane wave (FP-LAPW) method. The exchange correlation effects are included through the generalized gradient approximation (GGA) and modified Becke-Johnson (mBJ) exchange potential. The structural optimization of LiMgF 3 is compared with previous results and is found to be in good agreement with those results. The predicted band structure shows an indirect (M-Γ) bandgap of 6.1 eV. The elastic properties such as elastic constants, anisotropy factor, shear modulus, Young’s modulus, Poisson’s ratio are calculated and based on these calculations it is found that this compound is elastically stable and brittle in nature. The contribution of different bands to the band structure is analyzed from the total and partial density of states curves. Optical properties like real and imaginary parts of dielectric function, refractive index, extinction coefficient, reflectivity, energy loss function, conductivity and absorption coefficient are presented. Based on the optical properties of the compound, it is predicted that LiMgF 3 is suitable for optoelectronic devices.