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Digital magnetic heterostructures based on GaN using GGA-1/2 approach

2012; American Institute of Physics; Volume: 101; Issue: 11 Linguagem: Inglês

10.1063/1.4751285

1520-8842

J. P. T. Santos, Marcelo Marques, Leonardo L. G. Ferreira, Ronaldo Rodrigues Pelá, L. K. Teles,

Ga2O3 and related materials

We present ab-initio calculations of seven digital magnetic heterostructures, GaN δ-doped with V, Cr, Mn, Fe, Co, Ni, and Cu, forming two-dimensional systems. Only GaN δ-doped with V or Cr present a ferromagnetic ground state with high Curie temperatures. For both, to better describe the electronic properties, we used the GGA-1/2 approach. The ground state of GaN/Cr resulted in a two dimensional half-metal, with 100% spin polarization. For GaN/V, we obtained an insulating state: integer magnetic moment of 2.0 μB, a minority spin gap of 3.0 eV close to the gap of GaN, but a majority spin gap of 0.34 eV.