.png){kind=icon}
.png){kind=icon}
Return
Investigating the role of pressure and electronic correlations in Ba2SmBiO6: potential as a smart material for spintronic applications
.png){kind=icon}
PRE
AI
D
R
O
N
B
B
DOI：10.1007/s11082-026-09062-1.png)
.png){kind=icon}
Original request for help.png){kind=icon}
Share.png){kind=icon}
Save
Abstract
En 中文
This study employs density functional theory (DFT) to investigate the structural, electronic, magnetic, and thermoelectric properties of the double perovskite Ba₂SmBiO₆. The compound crystallizes in a cubic structure, as confirmed by a calculated Goldschmidt tolerance factor of 0.91, and exhibits thermodynamic stability through a negative formation energy. Electronic structure calculations reveal that Ba₂SmBiO₆ is a ferromagnetic half-metal, characterized by an indirect band gap in the minority spin channel and 100% spin polarization at the Fermi level. A significant local magnetic moment of ~ 4.7 µB on the Sm atom contributes to a total magnetic moment of ~ 5 µB per formula unit. The sensitivity of the electronic structure was probed via the DFT + U approach, demonstrating that applying Hubbard U corrections (1–7 eV) systematically widens the band gap and shifts conduction bands to higher energies. Furthermore, the application of external hydrostatic pressure (0–50 GPa) was found to be an effective means of tuning both the band gap and the magnetic moment of Sm. These controllable electronic and magnetic properties underscore the material’s potential for spintronic applications. Additionally, an evaluation of the thermoelectric performance yields a notably high unity figure of merit, indicating that Ba₂SmBiO₆ is also a promising candidate for thermoelectric energy conversion.
Keywords:
Double perovskites
Spintronic
Half-metallic ferromagnetism
Thermal properties
Journal
IF:
4
Papers:
9.8K
Citations:
1.8W
Organization
Cited Papers