International Journal of
Physical Sciences

  • Abbreviation: Int. J. Phys. Sci.
  • Language: English
  • ISSN: 1992-1950
  • DOI: 10.5897/IJPS
  • Start Year: 2006
  • Published Articles: 2569

Full Length Research Paper

Computational calculation of the electronic and magnetic properties of 1x1-MN/GaN (M = V, Cr and Mn) multilayers

Miguel J. E. R
  • Miguel J. E. R
  • GEFEM Group, Distrital University Francisco José de Caldas, Bogotá, Colombia
  • Google Scholar
Gladys C. J
  • Gladys C. J
  • Grupo Avanzado de Materiales y Sistemas Complejos GAMASCO, Departamento de Física, Universidad de Córdoba, Montería Colombia.
  • Google Scholar
César O. L.
  • César O. L.
  • Grupo Avanzado de Materiales y Sistemas Complejos GAMASCO, Departamento de Física, Universidad de Córdoba, Montería Colombia.
  • Google Scholar


  •  Received: 28 October 2014
  •  Accepted: 03 December 2014
  •  Published: 30 December 2014

Abstract

We employed density functional theory (DFT) in order to study the electronic and magnetic properties of 1x1-MN/GaN (M = V, Cr, and Mn) multilayers, in the wurtzite-type hexagonal structure. The calculations were carried out using a method based on full-potential linearized augmented plane waves (FP-LAPW), employed exactly as implemented in Wien2k code. For the description of the electron-electron interaction, generalized gradient approximation (GGA) was used. We found that the VN/GaN multilayers exhibited a half-metallic ferromagnetic behavior and all 1x1-MN/GaN (M = V, Cr and Mn) multilayers have magnetic properties with a magnetic moment of 2, 3 and 4 µβ per cell, respectively. Additionally, we found that the magnetic moment/cell multilayers increase linearly with an increase in the atomic number Z of the transition metal. Analysis of the density of states reveals that ferromagnetic behavior of the multilayers can be explained by the strong hybridization between states (V, Cr and Mn)-d and N-pcrossing of the Fermi level. The magnetism in the multilayers essentially comes from the d orbitals of the atoms of V, Cr and Mn.
 
Key words: DFT, 1x1-MN/GaN (M = V, Cr, and Mn) multilayers, structural and electronic properties.