DFT+U investigation of doped-PbPdO₂ spin gapless semiconductors
S. C. Huang1*, Han Hsu1
1Department of Physics, Nation Central University, Jhongli City, Taiwan
* presenting author:黃聖杰, email:schphys@gmail.com
Spin gapless semiconductors (SGSs), with a zero gap in one spin channel and a finite gap in the other, have attracted considerable attention due to their potential in spintronics. Ever since PbPdO2 was predicted a gapless semiconductor by local density approximation (LDA) calculations and confirmed by experiments afterward, this material has been anticipated to be a backbone material for SGS. Using density functional theory + self-consistent Hubbard U (DFT+Usc) calculations, we investigate doped PbPdO2 with different transition-metal dopants, including V, Cr, Mn, Fe, Co, and Ni, at different dopant concentrations. We find that doped PbPdO2 can be an SGS with a proper choice of dopant and dopant concentration. Furthermore, different types of SGSs can be produced by varying the dopant and dopant concentration.

Keywords: self-consistent U, spin gapless semiconductor, density functional theory