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Ab Initio Studies of the Energy Characteristics and Magnetic Properties of Point Defects in GaAs
KTH, Skolan för industriell teknik och management (ITM), Materialvetenskap.
Moscow State Institute of Steel and Alloys.
KTH, Skolan för industriell teknik och management (ITM), Materialvetenskap.ORCID-id: 0000-0002-9920-5393
Moscow State Institute of Steel and Alloys.
Visa övriga samt affilieringar
2005 (Engelska)Ingår i: Physics of the solid state, ISSN 1063-7834, E-ISSN 1090-6460, Vol. 47, nr 10, s. 1831-1836Artikel i tidskrift (Refereegranskat) Published
Abstract [en]

The formation energies of intrinsic point defects and solution energies of transition metal impurities in gallium arsenide are determined on the basis of ab initio calculations using the method of a locally self-consistent Green's function, which is a generalization of the coherent potential approximation. Based on the calculated energies, the conclusion is made that the As-Ga antisite defect is the most common intrinsic defect in GaAs. Calculations showed that transition metal impurities, except for Ni, preferentially occupy gallium sites substitutionally. The magnetic moments of impurity atoms are calculated as a function of the chemical environment. It is shown that, in compensated GaAs, Mn atoms tend to form clusters.

Ort, förlag, år, upplaga, sidor
2005. Vol. 47, nr 10, s. 1831-1836
Nationell ämneskategori
Fysikalisk kemi Annan materialteknik
Identifikatorer
URN: urn:nbn:se:kth:diva-7893DOI: 10.1134/1.2087732ISI: 000232482900006Scopus ID: 2-s2.0-26644446691OAI: oai:DiVA.org:kth-7893DiVA, id: diva2:13057
Anmärkning

QC 20100624

Tillgänglig från: 2008-01-15 Skapad: 2008-01-15 Senast uppdaterad: 2017-12-14Bibliografiskt granskad
Ingår i avhandling
1. Point defect interactions and structural stability of compounds
Öppna denna publikation i ny flik eller fönster >>Point defect interactions and structural stability of compounds
2007 (Engelska)Doktorsavhandling, sammanläggning (Övrigt vetenskapligt)
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.

Ort, förlag, år, upplaga, sidor
Stockholm: KTH, 2007
Nyckelord
first principles, ab initio, density functional theory, point defects interactions, diluted magnetic semiconductors, structural stability, zirconium alloys
Nationell ämneskategori
Annan materialteknik
Identifikatorer
urn:nbn:se:kth:diva-4605 (URN)978-91-7178-842-9 (ISBN)
Disputation
2008-01-28, Sal F3, KTH, Lindstedtsvägen 26, Stockholm, 10:00
Opponent
Handledare
Anmärkning
QC 20100624Tillgänglig från: 2008-01-15 Skapad: 2008-01-15 Senast uppdaterad: 2012-03-19Bibliografiskt granskad

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Korzhavyi, Pavel A.

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