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Title: Understanding ferromagnetism and optical absorption in 3d transition metal-doped cubic ZrO{sub 2} with the modified Becke-Johnson exchange-correlation functional

The electronic structure, magnetic, and optical properties in cubic crystalline phase of Zr{sub 1−x}TM{sub x}O{sub 2} (TM = V, Mn, Fe, and Co) at x = 6.25% are studied using density functional theory with the Generalized Gradient Approximation and the modified Becke-Johnson of the exchange-correlation energy and potential. In our calculations, the zirconia is a p-type semiconductor and has a large band gap. We evaluated the possibility of long-range magnetic order for transition metal ions substituting Zr. Our results show that ferromagnetism is the ground state in V, Mn, and Fe-doped ZrO{sub 2} and have a high value of energy in Mn-doped ZrO{sub 2}. However, in Co-doped ZrO{sub 2}, antiferromagnetic ordering is more stable than the ferromagnetic one. The exchange interaction mechanism has been discussed to explain the responsible of this stability. Moreover, it has been found that the V, Mn, and Fe transition metals provide half-metallic properties considered to be the leading cause, responsible for ferromagnetism. Furthermore, the optical absorption spectra in the TM -doped cubic ZrO{sub 2} are investigated.
Authors:
; ;  [1] ;  [2] ;  [1] ;  [3] ;  [4]
  1. Laboratory of Magnetism and Physics of High Energies, (URAC 12), Department of Physics, Faculty of Sciences, University Mohammed V-Agdal, B.P. 1014, Rabat (Morocco)
  2. National Center for Energy, Sciences and Nuclear Techniques, Rabat (Morocco)
  3. (Morocco)
  4. Institute of Nanomaterials and Nanotechnology, MASCIR Foundation, Madinat al Irfane, 10100 Rabat (Morocco)
Publication Date:
OSTI Identifier:
22271124
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 115; Journal Issue: 12; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ABSORPTION SPECTRA; ANTIFERROMAGNETISM; APPROXIMATIONS; COBALT OXIDES; DENSITY FUNCTIONAL METHOD; DOPED MATERIALS; ELECTRON CORRELATION; ELECTRONIC STRUCTURE; EXCHANGE INTERACTIONS; FERROMAGNETISM; GROUND STATES; IRON OXIDES; MANGANESE OXIDES; OPTICAL PROPERTIES; SEMICONDUCTOR MATERIALS; VANADIUM OXIDES; ZIRCONIUM OXIDES