Abstract
By using full-potential linearlized augumented method with GGA and GGA+U approximations, the structural, elastic, electronic, magnetic and transport, along with optical properties of Ba2TmSbO6 have been evaluated. The calculated properties consent with experimental outcome which entails credibility of current study. The structural firmness of the material has been determined from tolerance factor, ground state optimization and elastic stability criterion in stable structure. The electronic properties, along with band profile have been determined by density of states and electron spin density contours. Mechanical stability of Ba2TmSbO6 is established by elastic constants in the paramagnetic phase. Among the longitudinal and transverse mode of vibration the longitudinal mode of vibration is maximum along [100], [110] and [111] directions. Thermoelectric performance of Ba2TmSbO6 was determined showing promising thermoelectric properties with high Seebeck coefficient. The efficient thermoelectric properties along with half-metallic and ductile character suggest the possibility of application of Ba2TmSbO6 in designing efficient spintronic and thermoelectric devices. Also, optical properties of the material are calculated showing its application in Ultraviolet and Infrared region of electromagnetic spectrum.
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