Computational Materials Physics, focusing on first-principles studies of

1) Thermoelectric materials

2) Two-dimensional materials

3) Spintronic and Valleytronic materials

1) Guang Yang, Jia Li*, Hongran Ma, Yanmin Yang, Congcong Li, Xiujuan Mao, and Fuxing Yin, Phys. Rev. B 98, 235419 (2018)

2) Xiujuan Mao, Jia Li*, Congcong Li, Ze Liu, Sukai Teng, Xiuting Xu, Yang Liu and Fuxing Yin, Biaxial strain induced band transition and valley-spin coupling in the ferromagnetic semiconducting WSe2/1T-FeCl2 heterostructure, J. Mater. Chem. C 7, 9398 (2019)

3) Guang Yang, Jia Li*, Ze Liu, Congcong Li and Xiujuan Mao, Biaxial strain effect on the electronic structure and valleytronic properties of a MoS2/CoO(111) heterostructure, Phys. Chem. Chem. Phys. 21, 15151 (2019)

4) Hongran Ma, Jia Li*, Guang Yang, Yanmin Yang, Xiujuan Mao, Congcong Li, and Fuxing Yin, Improved thermoelectric property of Ti0.75HfMo0.25CrGe by doping Ti2CrGe Heusler alloy with Hf and Mo: confirmation of entropy ‘gene’ in thermoelectric materials design, J. Appl. Phys. 124, 235104 (2018)

5) Jia Li, Yangxian Li*, Guoxiang Zhou, Yubao Sun, and Chang Q Sun, A first principles study on the full-Heusler compound Cr2MnAl, Appl. Phys. Lett. 94, 242502 (2009)