Self-interstitial complexes in silicon

G. S. Myakenkaya, G. L. Gutsev, Н. Н. Герасименко, V. V. Frolov, M. A. Chubisov, J. W. Corbett

1994

Closed access Metadata (CSL-JSON)
DOI 10.1080/10420159408229019
Data confidence 70 medium
How this score is calculated

It is built from checkable properties of the record itself: whether the article has a DOI, how many independent sources confirmed its data, whether the required fields are filled in, and how recent the latest confirmation is. Disagreement between sources and a missing identifier lower it. A value of 80 or above means the record was published without further checking; 60 to 79 means it is published at reduced confidence, with a manual check advisable. A record verified by an editor by hand is never pushed below 90 by a recalculation. This scores our data about the article, not the article itself.

Abstract

Calculations of space geometry and electron structure of self-interstitial atoms (IAs) in Si have been made in cluster approximation by using self-consistent discrete variational Xα-method (DV-Xα), semiempirical MINDO/3 method and molecular dynamic method (MD). The results of DV-Xαcalculation show that a high state density in the band gap and various spin states are observed for interstitial complexes. As follows from the analysis of the data obtained, the methods resulting from neglecting the differential overlapping, can not be used for satisfactory description of IAs properties. MD calculations prove the existence of a new stable configuration, oriented in one of the plane equivalent to (110) and containing a pair of IAs in tetrahedral cavity. The results of theoretical analysis are compared with those available in literature on the properties of IAs in Si.