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Magnetic properties of 3d impurities in GaAs
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.ORCID iD: 0000-0002-9920-5393
Department of Theoretical Physics of Steel and Alloys, Moscow.
Department of Physics and Measurement Technology, Linköping University.
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2007 (English)In: Journal of Magnetism and Magnetic Materials, ISSN 0304-8853, E-ISSN 1873-4766, Vol. 310, no 2, 2120-2122 p.Article in journal (Refereed) Published
Abstract [en]

Electronic structure, thermodynamic, and magnetic properties of 3d-transition metal (TM) impurities in GaAs have been studied from first principles using Green's function approach. The studied TM impurities (V, Cr, Mn, and Fe) are found to form substitutional alloys on the Ga sublattice. The possibility of raising the Curie temperature TC in (GaMn) As by co-doping it with Cr impurities was examined on the basis of total energy difference between the disordered local moment (DLM) and the ferromagnetically ordered (FM) spin configurations. The calculated Curie temperature and magnetic moment have maxima for GaAs doped with Cr and Mn. The magnetic properties of Mn-doped GaAs are shown to be more sensitive to antisite As defects than those of Cr-doped GaAs. However, the Cr impurities are sensitive to the presence of acceptor defects, such as vacancies on the Ga sublattice. The investigation of the electronic structure of pseudo-ternary alloys (Ga(1-x-y)MnxCry) As has shown a mutual compensation of Mn and Cr impurities. Therefore, in order to reach the highest critical temperature, GaAs has to be separately doped with Cr or Mn impurities. The GaAs doped with Fe is found to be non-ferromagnetic.

Place, publisher, year, edition, pages
Elsevier, 2007. Vol. 310, no 2, 2120-2122 p.
Keyword [en]
spintronic, ab initio calculation, magnetic semiconductor
National Category
Other Materials Engineering Physical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-7894DOI: 10.1016/j.jmmm.2006.10.791ISI: 000247720400080Scopus ID: 2-s2.0-33847670091OAI: oai:DiVA.org:kth-7894DiVA: diva2:13058
Conference
The International Conference on Magnetism
Note

QC 20100624

Available from: 2008-01-15 Created: 2008-01-15 Last updated: 2017-12-14Bibliographically approved
In thesis
1. Point defect interactions and structural stability of compounds
Open this publication in new window or tab >>Point defect interactions and structural stability of compounds
2007 (English)Doctoral thesis, comprehensive summary (Other scientific)
Abstract [en]

Theoretical studies of point defect interactions and structural stability of compounds have been performed using density functional theory. The defect-related properties, such as activation energy of diffusion, electronic and magnetic structure of selected materials have been studied.

The major part of the present work is devoted to a very important material for semiconductor industry, GaAs. The formation energies of intrinsic point defects and the solution energies of 3d transitions in GaAs have been calculated from first principles. Based on the calculated energies, we analysed the site preference of defects in the crystal. The tendency of defects to form clusters has been investigated for the intrinsic defects as well as for impurities in GaAs. The magnetic moment of 3d impurities has been calculated as a function of the chemical environment. The possibility of increasing the Curie temperature in (Ga,Mn)As by co-doping it with Cr impurities has been examined on the basis of calculated total energy difference between the disordered local moment and the ferromagnetically ordered spin configurations. We found that, in order to reach the highest critical temperature, GaAs should be separately doped with either Cr or Mn impurities. Also, we have shown that diffusion barrier of interstitial Mn depends on the charge state of this impurity in (Ga, Mn)As. The formation of defect complexes between interstitial and substitutional Mn atoms, and their influence on the value of diffusion barrier for interstitial Mn, has been studied.

The pair interactions energies between interstitial oxygen atoms in hcp Zr, Hf and Ti have been calculated using first principles. Based on the calculated energies, the oxygen ordering structures in IVB transition metal solid solutions have been explained. A prediction of nitrogen ordering in Hf-N solid solution has been made.

The thermodynamic description of intermetallic compounds in the Zr-Sn binary system has been obtained. The conclusion has been made that Zr substitution on the Sn sites takes place in the Zr4Sn phase, which accounts for the unusual stoichiometry of this Cr3Si structure type compound.

The influence of pressure on the phase stability in the Fe-Si system has been investigated. We have found instability of the hcp Fe0.9Si0.1 random alloy with respect to the decomposition onto the Si-poor hcp Fe alloy and the B2 FeSi under high pressure. The tendency of this decomposition becomes stronger with increasing the applied pressure.

Place, publisher, year, edition, pages
Stockholm: KTH, 2007
Keyword
first principles, ab initio, density functional theory, point defects interactions, diluted magnetic semiconductors, structural stability, zirconium alloys
National Category
Other Materials Engineering
Identifiers
urn:nbn:se:kth:diva-4605 (URN)978-91-7178-842-9 (ISBN)
Public defence
2008-01-28, Sal F3, KTH, Lindstedtsvägen 26, Stockholm, 10:00
Opponent
Supervisors
Note
QC 20100624Available from: 2008-01-15 Created: 2008-01-15 Last updated: 2012-03-19Bibliographically approved

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Korzhavyi, Pavel A.

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