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Magnetic and electronic properties in 3d transition-metal-doped In2O3: An ab-initio study
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics.
2009 (English)In: Europhysics letters, ISSN 0295-5075, E-ISSN 1286-4854, Vol. 87, no 2, 27013- p.Article in journal (Refereed) Published
Abstract [en]

The magnetic and electronic properties of the transition metal (TM) (V,   Cr, Mn, Fe, Co, Ni, Cu) doped In2O3 have been theoretically studied by   using the density functional theory. When two TM ions are placed close   to each other (TM-TM distance of about 3.4 angstrom), the ferromagnetic   ordering is found to be the lowest-energy configuration. The only   exception is Fe, which possesses a half-filled 3d band. However, for   further separation distance of about 7.2 angstrom, only Co, Ni and Cu   ions (having more than half-filled 3d band) still prefer the   ferromagnetic orientation, while V, Cr, or Mn ions (having less than   half-filled 3d band) prefer antiferromagnetic ordering. The energies of   the 3d band for TM ions show a decrease with increasing TM atomic   number. For V, Cr and Mn, the 3d bands are merged with the conduction   band, and show less hybridization with the host valence band; while for   Co, Ni and Cu, the 3d bands show strong hybridization with the host   valence band mainly formed by the oxygen 2p state. In this situation,   polarized holes are formed on the oxygen sites close to the TM ions.   Moreover, V-doped In2O3 is found to meet the requirements for a strong   donor-mediated ferromagnetism.

Place, publisher, year, edition, pages
2009. Vol. 87, no 2, 27013- p.
National Category
Physical Sciences
URN: urn:nbn:se:uu:diva-95710DOI: 10.1209/0295-5075/87/27013ISI: 000269665400033OAI: oai:DiVA.org:uu-95710DiVA: diva2:170028
Available from: 2007-04-04 Created: 2007-04-04 Last updated: 2010-07-08Bibliographically approved
In thesis
1. Computational Material Design: Diluted Magnetic Semiconductors for Spintronics
Open this publication in new window or tab >>Computational Material Design: Diluted Magnetic Semiconductors for Spintronics
2007 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

The present thesis deals with the application of ab-initio electronic structure calculations based on density functional theory for material design.

The correlation between magnetic properties and electronic structures has been investigated in detail for diluted magnetic semiconductors (DMS), which have promising application for spintronics devices. The point defects, acting as electron donor or electron acceptor, have been studied for their key role in mediating the long ranged ferromagnetic interaction between transition metal (TM) ions. The electron holes induced by electron acceptor are completely spin polarized in semiconductor and exhibit a very significant efficiency to the ferromagnetic coupling between TM ions. While the electron donor shows a negative effect to the ferromagnetism in the system. The common trend of magnetic interaction and electron charge transfer between TM ions and electron acceptors or electron donators have been outlined. The Coulomb correlation U of d electrons, which could change the energy levels of TM d band respective to the host semiconductor band, also shows a significant influence on the magnetic behavior in DMS.

The crystallography phase transition under high pressure has also been studied for the iron doped with light element, carbon. Our calculated results show that interstitial carbon defect has little effect on the iron's bcc to hcp phase transition under high pressure. The other carbon iron phases, like Fe3C, has also been studied in a wide pressure range.

We also present a first-principles description on the temperature dependence of elastic constant for solids. The total temperature effects are approximated as a sum of two separated parts, the thermal expansion contribution, which gives the normal linearly decreasing effect on the elastic constant with increasing temperature, and the electronic band contribution, which could lead anomalous behavior for thermal elastic constants.

Place, publisher, year, edition, pages
Uppsala: Acta Universitatis Upsaliensis, 2007. 64 p.
Digital Comprehensive Summaries of Uppsala Dissertations from the Faculty of Science and Technology, ISSN 1651-6214 ; 290
Physics, Density functional theory, Diluted magnetic semiconductor, Ferromagnetism, Defect, Phase transition, High pressure, Thermal elastic constant, Fysik
urn:nbn:se:uu:diva-7800 (URN)978-91-554-6855-2 (ISBN)
Public defence
2007-04-26, Polhemsalen, Angstrom Laboratory, Box 530, Uppsala, 10:15
Available from: 2007-04-04 Created: 2007-04-04Bibliographically approved

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