Spin Polarization and Magnetic Properties of VGaON and VGaONInGa in GaN: GGA+U Approach

作者: O. Volnianska

DOI: 10.1007/S10948-019-5004-9

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摘要: Electronic structure of a defect center containing the gallium vacancy and substitutional oxygen atom at nitrogen site (VGaON) in zinc blende wurtzite GaN was analyzed within GGA+U approach. The +U term applied to d(Ga), p(N), p(O), d(In). Neutral VGaON is stable high spin state with S = 1. strongly dependent on geometry charge state. Two structures, which arise due two different configurations VGaON, ON either along c-axis or one three equivalent tetrahedral positions were analyzed. weak ferromagnetic coupling between centers found. strength magnetic increased when there complex additional indium second neighbor (VGaONInGa). Magnetic VGaONInGa strong polarization p electrons nearest distant atoms.

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