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Investigation of structural, magneto‐electronic, and thermoelectric response of ductile SnAlO 3 from high‐throughput DFT calculations
Author(s) -
Khandy Shakeel Ahmad,
Gupta Dinesh C.
Publication year - 2017
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.25351
Subject(s) - materials science , thermoelectric effect , paramagnetism , electrical resistivity and conductivity , condensed matter physics , perovskite (structure) , seebeck coefficient , thermoelectric materials , thermal conductivity , boltzmann constant , ground state , phase (matter) , thermodynamics , structural stability , chemistry , composite material , crystallography , physics , atomic physics , structural engineering , organic chemistry , quantum mechanics , engineering
Successfully optimized calculations for the stability of SnAlO 3 perovskite in its paramagnetic phase and various structural parameters have been figured out in this study. Structural stability and ductile character is reflected from the calculated elastic constants and mechanical properties. Moreover, the melting temperature of the present material has also been calculated. We have discussed in detail, the ground state electronic band structure and paramagnetic character. In addition, the Boltzmann's transport theory has been employed to obtain the Seebeck, electrical and thermal conductivity coefficients so as to manifest the thermoelectric response of the material. Remarkably, the observed high electrical conductivity in inclusion of metallicity and paramagnetic nature is a characteristic of perovskite type electrode materials. The above discussed material properties suggest the possible application of this compound as an efficient electrode material.