First-principles calculation of positron lifetimes and affinities in perfect and imperfect transition-metal carbides and nitrides

M. J. Puska*, M. Aob, G. Brauer, T. Korhonen

*Corresponding author for this work

Research output: Contribution to journalArticleScientificpeer-review

54 Citations (Scopus)
131 Downloads (Pure)

Abstract

First-principles electronic structure and positron-state calculations for transition-metal carbides and nitrides are performed. Perfect NaCl structures as well as structures with metal or carbon/nitrogen vacancies are considered. The positron affinities and lifetimes are determined. The trends are discussed and the results are compared with recent positron lifetime measurements for group-IV and -V refractory metal carbides. The present analysis suggests, contradictory to an earlier interpretation, that positrons are trapped and annihilated at both carbon and metal vacancies. The concentration of metal vacancies detected by positron annihilation methods is probably very low, below the sensitivity limit of other experimental methods.

Original languageEnglish
Pages (from-to)10947-10957
Number of pages11
JournalPhysical Review B
Volume49
Issue number16
DOIs
Publication statusPublished - 15 Apr 1994
MoE publication typeA1 Journal article-refereed

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