[22p-A301-1~15] 16.1 Fundamental properties, evaluation, process and devices in disordered materials

[22p-A301-9] Material Simulation Procedure for Optical Applications of Transition Metal Chalcogenides based on Density Functional Theory

〇Kotaro Makino¹, Yuta Saito¹, Shogo Hatayama¹, Paul Fons^1,2 (1.AIST, 2.Keio Univ.)

Keywords:transition-metal chalcogenide, phase change material

We carried out simulation of Sb-based pahse change materials and foundd that use of a hybrid functional results in a better accuracy in terms of optical properties compared with the PBE functional. We also report on the simulation results of transition-metal chalcogenides.