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

Journal Article · Fri Mar 28 00:00:00 EDT 2014 · Journal of Applied Physics

DOI:https://doi.org/10.1063/1.4869916· OSTI ID:22271124

Boujnah, M.; Zaari, H.; Labrim, H. ^[1]; Benyoussef, A. ^[2]; Mounkachi, O. ^[3]

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1. National Center for Energy, Sciences and Nuclear Techniques, Rabat (Morocco)
2. 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)
3. Institute of Nanomaterials and Nanotechnology, MASCIR Foundation, Madinat al Irfane, 10100 Rabat (Morocco)

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.

• OSTI ID: 22271124
• Journal Information: Journal of Applied Physics, Vol. 115, Issue 12; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-8979
• Country of Publication: United States
• Language: English

Related Subjects

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