XFEL, time-resolved (2)

[LSC2-02(Invited)] Ordered Structures in Group-III Nitrides: A First-principles Study

*Hiroshi Mizuseki¹, Jessiel Siaron Gueriba^2,3, Marilou Cadatal-Raduban⁴, Nobuhiko Sarukura^2,5, Eiichi Tamiya^3,6, Yoshiyuki Kawazoe^5,7,8 (1. Korea Institute of Science and Technology, 2. Institute of Laser Engineering, Osaka University, 3. Institute of Scientific and Industrial Research, Osaka University, 4. Centre for Theoretical Chemistry and Physics, School of Natural Sciences, Massey University, 5. New Industry Creation Hatchery Center, Tohoku University, 6. Advanced Photonics and Biosensing Open Innovation Laboratory, AIST-Osaka University, 7. SRM Institute of Science and Technology, 8. Suranaree University of Technology)

In this talk, we will discuss a factor that determines atomistic configuration of constituent elements based on first-principles calculation results, using group-III nitrides. To investigate the ordered phases of mixed group-III nitride ternary alloys, a first-principles based lattice model is applied to survey the atomistic configurations with the lowest formation enthalpy for a wide range of compositions.