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Structural and mechanical stabilities, electronic, magnetic and thermophysical properties of double perovskite Ba 2 LaNbO 6 : Probed by DFT computation
Author(s) -
Mir Shabir Ahmad,
Gupta Dinesh C.
Publication year - 2021
Publication title -
international journal of energy research
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.808
H-Index - 95
eISSN - 1099-114X
pISSN - 0363-907X
DOI - 10.1002/er.6720
Subject(s) - seebeck coefficient , thermoelectric effect , figure of merit , condensed matter physics , lattice constant , density functional theory , computation , materials science , local density approximation , ground state , thermodynamics , electronic structure , chemistry , physics , computational chemistry , quantum mechanics , mathematics , diffraction , optoelectronics , algorithm
Summary The potential of a material to switch the squander heat into electricity depends on the magnitude of conductivities and the Seebeck coefficient. In this comprehensive report, we have made an effort to simulate the properties of Ba 2 LaNbO 6 within the instructions of density functional theory. The exchange‐correlation potential is probed through local density approximation and generalized gradient approximation. The modified Becke‐Johnson potential was also incorporated. The mechanical and structural stabilities are defined through the computation of elastic constants and optimization of total energy, respectively. The computed lattice parameters are consistent with the experimentally reported results. Band structure and energy state distribution plots portray the semiconducting behavior for Ba 2 LaNbO 6 . The thermoelectric effectiveness of Ba 2 LaNbO 6 is predicted by computing parameters like the Seebeck coefficient, the figure of merit. The Seebeck coefficient exhibits pronounced peaks on either side of the Fermi level while ZT peaks have a value close to unity.