Structural, electronic, and magnetic properties of vanadium atom-adsorbed MoSe2 monolayer
Liu Ping, Qin Zhen-Zhen, Yue Yun-Liang, Zuo Xu
       

(color online) Illustrations of the FM (a) and AFM (b) structures for V-adsorbed MoSe2 monolayer at the a concentration of 1/12, where the red and blue balls represent the spin-up and spin-down V adatoms, respectively, and the green and gray balls represent Se and Mo atoms, respectively. The total DOSs of 4×2 supercell by GGA (c) and GGA+U (d), and those of 6×3 supercell by GGA (e) and GGA+U (f), where the magnetic ground state of 4 × 2 supercell by GGA is FM and others are AFM.