Molecular Static Model of CuInSe2 Crystal: Energy Properties of Some Structural Defects

Autor(en): Varaksin, A.N.
Postnikov, A.V.
Sobolev, A.B.
Yakushev, M.V.
Thomlinson, R.D.
Erscheinungsdatum: 2000
Herausgeber: American Institute of Physics Inc.
Journal: Physics of the Solid State
Volumen: 42
Ausgabe: 9
Startseite: 1643
Seitenende: 1647
Zusammenfassung: 
A molecular static model of a CuInSe2 crystal is constructed, and the energies of formation of isolated defects are calculated. An analysis of the interaction between defects shows that, for a high defect concentration (exceeding 1%), the energies of interaction between defects can considerably exceed the values obtained in the continuous medium approximation. It is found that the role of interaction between defects in quantum-chemistry calculations using the model of supercells (periodic defect) is considerably underestimated. © 2000MAIK "Nauka/Interperiodica".
ISSN: 10637834
DOI: 10.1134/1.1309444
Externe URL: https://www.scopus.com/inward/record.uri?eid=2-s2.0-0034372564&doi=10.1134%2f1.1309444&partnerID=40&md5=5ae88d94fa5e4a9c3c031273c696b554

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