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Keywords:

  • electronic structure;
  • MgO;
  • spin qubits;
  • spintronics

Using first-principle band structure methods, we investigate the electronic and magnetic properties of Mn-doped MgO in rock salt structure. Two approaches have been compared: the local spin-density approximation (LSDA) and the LSDA + U with a Hubbard-like Coulomb term. In both approximations, by reducing the lattice parameter, a transition from the high-spin (inline image) to a low-spin (inline image) state has been found. The high-spin state is insulating, whereas the low-spin state corresponds to a half-metallic ferromagnet if the Jahn–Teller effect can be avoided.