The electronic and magnetic properties of diamond with substitutional germanium modulated by vacancies and charge states

Abstract The roles of introducing vacancies and charge states for the electronic and magnetic properties of diamond with substitutional germanium (GeC) are studied by first-principle calculations. When the vacancies and charge states are introduced in GeC, the electron spin density of Ge-vacancy (GeV) and Ge-divacancy (GeV2) complexes is redistributed. Furthermore, the distribution of defect energy levels related spin-splitting in the bandgap is further affected for charged (negative and neutral) GeV and GeV2. It reveals that the introduction of vacancies and charge states play important roles in modulating the magnitude of magnetic moments, the magnetic properties and the distribution of defect energy levels.