Giant Rashba spin splitting in Bi₂ Se₃ :Tl

Abstract

First‐principles calculations are employed to demonstrate a giant Rashba spin splitting in Bi2Se3:Tl. Biaxial tensile and compressive strain is used to tune the splitting by modifying the potential gradient. The band gap is found to increase under compression and decreases under tension, whereas the dependence of the Rashba spin splitting on the strain is the opposite. Large values of αR = 1.57 eV Å at the bottom of the conduction band (electrons) and αR = 3.34 eV Å at the top of the valence band (holes) are obtained without strain. These values can be further enhanced to αR = 1.83 eV Å and αR = 3.64 eV Å, respectively, by 2% tensile strain. (© 2014 WILEY‐VCH Verlag GmbH &Co. KGaA, Weinheim)

Vanadium based XVO3 (X = Na, K, Rb) as promising thermoelectric materials: First-principle DFT calculations

“…[21] The mBJ approach is used to investigate better and more reliable band structures in comparison to other approaches. [22][23][24][25][26] For these calculations, we use R MT (muffin-tin radius) and K Max (wave vector in reciprocal lattice) as 8, while the Gaussian factor G max and the angular momentum vector ℓ max are taken as 16 units and 10 units, respectively. The most crucial factor is the selection of k-points/k-mesh for energy convergence.…”