Theory of the NiH2 complex in Si and the CuH2 complex in GaAs
1995 (English)In: ICDS-18: Proceedings of the 18th International Conference on Defects in Semiconductors, 1995, 921-925 p.Conference paper (Refereed)
Spin-polarised local density functional cluster calculations are carried out on substitutional Ni in Si and Cu in GaAs along with TM-H-2 complexes. The Jahn-Teller distortion for Ni in Si leads to a slight displacement along (100) in agreement with EPR experiments. Several models of NiH2 are investigated and it is shown that one, with H located at anti-bonding sites to two of the Si neighbours of Ni, has the lowest energy and possesses H related local vibrational modes close to those reported for Pt-H-2. A similar structure is found for CuH2 in GaAs. The electronic properties of the complexes are described in terms of the vacancy model of TM impurities.
Place, publisher, year, edition, pages
1995. 921-925 p.
, Materials Science Forum, ISSN 0255-5476 ; 196-201
Research subject Scientific Computing
IdentifiersURN: urn:nbn:se:ltu:diva-28644Local ID: 283be190-1ac7-11dd-8c59-000ea68e967bOAI: oai:DiVA.org:ltu-28644DiVA: diva2:1001846
International Conference on Defects in Semiconductors : 23/07/1995 - 28/07/1995
Godkänd; 1995; 20080505 (ysko)2016-09-302016-09-30Bibliographically approved