The magnetic variation of hexagonal FeGe bulk depends on stress controlling

Abstract We report a system study of the stress regulates the electronic structure and magnetic property of FeGe. The density states of Fe was more than 85% contribution comes from Fe 3 d , the density states of Ge mainly contributed from Ge 4 p and Ge 4 s , and the Fe 3 d spin was induce the Ge 4 p electron transfer. The induction effect increased the electron energy of germanium, weakened the Fe spin density states. The magnetic moment is 1.15 μ B per FeGe molecule with the stress of 0 GPa, and the magnetic moment is almost linearly decrease with the stress increasing from −30 GPa to 30 GPa. The magnetic of FeGe mainly comes from the unoccupied Fe 3 d orbital, the Fe 3 d is positive spin-polarization state and the spin-polarization strength is decreased, the Ge 1 4p and Ge 2 4p are negative spin-polarization state and the spin-polarization strength are increased. The main reason is that the charge of Fe are negative whereas the Ge 1 and Ge 2 atoms are positively charged, the Fe atom lost charge, and the charge transferred to the Ge atom, under the stress. But the total numbers of gain and lose charge is not equal, so the FeGe electron system may be exist hybridization between the Fe 3 d state and Ge 4p state. Moreover, electrons-spin polarization is relevant to the structure parameters of the FeGe system, and control spin-polarized electronic behavior by means of adjusting ferromagnetic.