Spin-orbit Coupling Effect on the Structural Optimization: Bismuth Telluride in First-principles

摘要: Spin-orbit coupling (SOC) effect is known to be the physical origin for various exotic magnetic phenomena in low-dimensional systems. Recently, SOC also draws lots of attention study on magnetically doped thermoelectric alloys determine their properties as application well topological insulator via exact electronic structures determination near Fermi level. In this research, aiming investigate spin-orbit structural such lattice constants and bulk modulus most widely investigated host material, , we carried out first-principles structure calculation using all-electron FLAPW (full-potential linearized augmented plane-wave) method. Employing both local density approximation (LDA) generalized gradient (GGA), optimization achieved by varying in-plane constant fixing perpendicular vice versa, find that increases equilibrium lattices slightly directions while it markedly reduces value implying strong orientational dependence, which are attributed material`s intrinsic anisotropy.