Resumo

MARTINEZ, Oscar; LOPEZ, William; GONZALEZ, Alvaro  e  GONZALEZ, Rafael. THEORETICAL STUDY OF SURFACE FERROMAGNETISM m-GaN DOPED WITH Mn. Momento [online]. 2017, n.55, pp.36-43. ISSN 0121-4470.  https://doi.org/10.15446/mo.n55.66143.

First principles calculations were performed to study the structural, electronic and magnetic properties of the surface of m-GaN doped with manganese (Mn). This doping generated total magnetic moment 4 μ B due to interaction of the 2p-N and Mn 3d-states. It was found that doping of Mn is responsible for 82 % of the total magnetization of the surface. In addition, doping generated structural changes in the surface which were evident in the distances between the atomic layers "d12, d23, d34, d45". The surface showed metal and semiconductor properties simultaneously. These materials are called "half-metalic" depending on the spin polarization. Substitutional position of the most stable energy doping was determined, and was observed that doping generated less structural changes as that shown by the changes in the distance between atomic layers "Δd12, Δd23, Δd34, Δd45".

Palavras-chave : Density of states; surface magnetism; gallium nitride; density funtional theory.

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