Hydrogen interstitials-mediated ferromagnetism in MnxGe1-x magnetic semiconductors

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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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