Ab Initio Studies of the Energy Characteristics and Magnetic Properties of Point Defects in GaAs
2005 (English)In: Physics of the solid state, ISSN 1063-7834, E-ISSN 1090-6460, Vol. 47, no 10, 1831-1836 p.Article in journal (Refereed) Published
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.
Place, publisher, year, edition, pages
2005. Vol. 47, no 10, 1831-1836 p.
Physical Chemistry Other Materials Engineering
IdentifiersURN: urn:nbn:se:kth:diva-7893DOI: 10.1134/1.2087732ISI: 000232482900006ScopusID: 2-s2.0-26644446691OAI: oai:DiVA.org:kth-7893DiVA: diva2:13057
QC 201006242008-01-152008-01-152016-05-09Bibliographically approved