RbCeTe2 crystal under pressure: Spin-phase transition and response properties

Abstract A pressure-induced spin-phase transition is reported for the crystal of the new ternary compound RbCeTe2 which is promising as a pressure-sensitive electronic switch. Magnetic and optical properties of this material obtained from spin-polarized density functional theory (DFT) electronic structure calculations suggest this material's potential for spintronics and photo-response applications. RbCeTe2 is most stable in a ferromagnetic configuration regardless of pressure and by a sizeable energetic margin over the non-magnetic and anti-ferromagnetic configurations. The compound exhibits a change in character from a magnetic semiconductor to a spin-gapless semiconductor under relatively small hydrostatic pressures of the order 10 GPa. This material is deformable as revealed from the anisotropies of the pressure dependence of its elastic constants Cij, Young's modulus, and Poisson ratio. Calculated optical properties up to 20 eV exhibit interesting responses to pressure.