The structural stability, vibrational and magnetic properties of hydrogen doped ZnO:Co have been studied by first-principles calculations based on density functional theory. Bond-center(BC) sites were identified to be...The structural stability, vibrational and magnetic properties of hydrogen doped ZnO:Co have been studied by first-principles calculations based on density functional theory. Bond-center(BC) sites were identified to be most stable sites for hydrogen, the corresponding vibrational frequencies including anharmonic contributions were calculated. Its magnetic properties were investigated as well. The calculated results reveal that hydrogen could induce the change of electronic transfer, leading to a decrease of magnetic moment. However, the magnetic coupling between Co atoms is greatly strengthen. The results simulated by Monte Carlo method indicate that hydrogen can induce the Curie temperature to increase from 200 to 300 K.展开更多
基金supported by the National Natural Science Foundation of China (12265017 and 12247205)Yunnan Fundamental Research Projects (202201BE070001-009, 202101AU070043, 202201AV070003 and 202101AS070018)+1 种基金Yunnan Province Computational Physics and Applied Science, Technology Innovation TeamYunnan Ten Thousand Talents Plan Young & Elite Talents Project。
基金supported from the National Fundamental Research Program of China (2011CBA00200)the National Natural Science Foundation of China (11074039 and 11204038)
文摘The structural stability, vibrational and magnetic properties of hydrogen doped ZnO:Co have been studied by first-principles calculations based on density functional theory. Bond-center(BC) sites were identified to be most stable sites for hydrogen, the corresponding vibrational frequencies including anharmonic contributions were calculated. Its magnetic properties were investigated as well. The calculated results reveal that hydrogen could induce the change of electronic transfer, leading to a decrease of magnetic moment. However, the magnetic coupling between Co atoms is greatly strengthen. The results simulated by Monte Carlo method indicate that hydrogen can induce the Curie temperature to increase from 200 to 300 K.
