Local structure, magnetic and electronic properties of N-doped alpha-Cr2O3 from the first-principles

First-principles calculations based on the density functional theory (DFT) within the generalized gradient approximation (GGA) have been used to study the defective alpha-Cr2O3 crystal. Structural, electronic and magnetic properties have been investigated in the periodic crystalline structure contai...

• Autor principal: Stashans, A. (author)
• Formato: article
• Publicado: 2017
• Materias: alpha; cr2o3; n; doping; local structure; electronic properties; magnetism; dft
• Acceso en línea: http://dx.doi.org/10.1016/j.commatsci.2013.08.042; http://dspace.utpl.edu.ec/handle/123456789/19166