TY - JOUR
T1 - Half metallic ferromagnetism in Ba2XIrO6 (X = Y, La, Sc) double perovskites for energy storage applications
AU - Zanib, Maiza
AU - Mustafa, Ghulam M.
AU - Iqbal, M. Waqas
AU - Younas, Bisma
AU - Mahmood, Asif
AU - Iqbal, Muzammil
N1 - Funding Information:
The authors would like to acknowledge the Researchers Supporting Project Number (RSP2023R43), King Saud University, Riyadh, Saudi Arabia.
Publisher Copyright:
© 2023 Elsevier Ltd
PY - 2024/1/1
Y1 - 2024/1/1
N2 - The miniaturization of electronic devices with precise control of their electro-magnetic and thermoelectric attributes provides promising platform to realize the pragmatic features of quantum computing devices. The stable, non-toxic and spin-polarized features of double perovskites make them attractive for spintronic applications. In current study, contribution of 5d electrons of iridium to regulate magnetic properties for Ba2XIrO6 (X = Y, La, Sc) is elaborated theoretical using WIEN2k code. The calculated formation energy (-2.68, -2.44 and -2.08 eV) verify thermodynamic stability and investigation of band structure and DOS exhibit half metallic ferromagnetic character that is comprehend in means of exchange energies and exchange constants. The present computations specify that fundamental hybridization procedure, crystal field and exchange energies generate ferromagnetism because of electron-spin. Lastly, the electrical conductivity, thermal conductivity, power factor, Seebeck coefficient, magnetic susceptibility and figure of merit are calculated to recognize potential of studied compositions for thermoelectric device applications.
AB - The miniaturization of electronic devices with precise control of their electro-magnetic and thermoelectric attributes provides promising platform to realize the pragmatic features of quantum computing devices. The stable, non-toxic and spin-polarized features of double perovskites make them attractive for spintronic applications. In current study, contribution of 5d electrons of iridium to regulate magnetic properties for Ba2XIrO6 (X = Y, La, Sc) is elaborated theoretical using WIEN2k code. The calculated formation energy (-2.68, -2.44 and -2.08 eV) verify thermodynamic stability and investigation of band structure and DOS exhibit half metallic ferromagnetic character that is comprehend in means of exchange energies and exchange constants. The present computations specify that fundamental hybridization procedure, crystal field and exchange energies generate ferromagnetism because of electron-spin. Lastly, the electrical conductivity, thermal conductivity, power factor, Seebeck coefficient, magnetic susceptibility and figure of merit are calculated to recognize potential of studied compositions for thermoelectric device applications.
KW - Band structure
KW - Double perovskites
KW - Enthalpy of formation
KW - Half metallic ferromagnetism
U2 - 10.1016/j.mssp.2023.107890
DO - 10.1016/j.mssp.2023.107890
M3 - Article
SN - 1369-8001
VL - 169
JO - Materials Science in Semiconductor Processing
JF - Materials Science in Semiconductor Processing
M1 - 107890
ER -