Abstract
Hydrogen interstitials-mediated ferromagnetism in MnxGe1-x magnetic semiconductors was studied by first-principles calculations. It was found that the H:1s state in Mn–H–Mn complexes can strongly hybridize with the valence states of Mn and change the spin polarization of Mn atoms. Although the doped Mn atoms tend to form the nearest-neighbor Mn atomic pairs with antiferromagnetic coupling in Mn-doped Ge without H, the asymmetrical configurations of Mn–H–Mn complexes show the ferromagnetic (FM) ground state in Mn-doped Ge with H interstitials. Therefore, Mn-doped Ge with H interstitials is predicted to be an FM semiconductor with higher Curie temperature and larger magnetization than Mn-doped Ge without H.
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