Local structure, magnetic and electronic properties of N-doped α-Cr<inf>2</inf>O<inf>3</inf> from the first-principles

Abstract:

First-principles calculations based on the density functional theory (DFT) within the generalized gradient approximation (GGA) have been used to study the defective α-Cr2O3 crystal. Structural, electronic and magnetic properties have been investigated in the periodic crystalline structure containing one and/or two N impurities. Local structure of defective region reveals a polarization around the impurity due to the atomic distortions. Presence of the N atom reduces the band-gap width of the material. The dopant might induce a local energy state within the band-gap region for some specific impurity concentrations. Discovered changes upon the magnetic properties imply that chromium oxide might not act as an antiferromagnetic substance in the presence of N imperfection. © 2013 Elsevier B.V. All rights reserved.

Año de publicación:

2014

Keywords:

• Local structure
• magnetism
• α-Cr O 2 3
• N-doping
• DFT
• Electronic properties

Fuente:

scopus