Premium
Effect of variation of metal and non‐metal elements on various properties of rare‐earth‐based inverse perovskites Gd 3 XY (X = Ga, In and Y = B, N)
Author(s) -
Nabi Muskan,
Gupta Dinesh C.
Publication year - 2020
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.26197
Subject(s) - thermoelectric effect , magnetic moment , materials science , condensed matter physics , debye model , ferromagnetism , seebeck coefficient , inverse , electronic band structure , perovskite (structure) , metal , thermodynamics , chemistry , crystallography , physics , metallurgy , geometry , mathematics
Abstract Ferromagnetic rare‐earth‐based inverse perovskites Gd 3 AlX (X = B, N) are studied using hybrid functionals in the framework of density functional theory. Different exchange correlation potentials are employed to analyze the structural parameters and geometry of the materials. The spin polarization and band structure explain the metallic behavior of these materials with high values of magnetic moment. The calculated elastic constants specify all materials are ordered perovskite compounds, among which Gd 3 GaB, Gd 3 GaN, Gd 3 InN are brittle in nature while as Gd 3 InB is ductile in nature. The quasi‐harmonic Debye model was used to predict the thermodynamic properties of the material. The analysis of thermoelectric properties viz. Seebeck coefficient, electronic and thermal conductivities at higher temperature has been carried out. To check the optoelectronic response of the material various optical properties have been calculated up to 14 eV photon energy range. The competent thermoelectric and optoelectronic properties with high value of magnetic moment and ductile character suggests the application in thermoelectric and electro‐optic devices.