摘要 : We investigate the interaction of hydrogen with the B2 TiFe (001) and (110) surfaces sing the full-potential linearized augmented plane wave (FLAPW) method. The changes in the electronic structures in the different B2 TiFe surface... 展开 We investigate the interaction of hydrogen with the B2 TiFe (001) and (110) surfaces sing the full-potential linearized augmented plane wave (FLAPW) method. The changes in the electronic structures in the different B2 TiFe surfaces in comparison with the bulk ground state are analyzed. Ferromagnetic order is found in the Fe-terminated (001) surface with the magnetic moment 2.27 μB, which quickly diminishes inside the film. The absorption of hydrogen onto the Fe/TiFe (001) surface results in a decrease in the magnetic moment. 收起