Critical evaluation of low-order moment expansions for the bonding energy of lattices and defects

Randall H. Brown, A. E. Carlsson

Research output: Contribution to journalArticlepeer-review

44 Scopus citations

Abstract

An exact evaluation of the cohesive energy Ecoh in a large number of model defect and bulk systems is used to assess the accuracy of truncated moment approximations for Ecoh. The results show that Ecoh is characterized to within a few percent by the first four moments of the density of states, over a wide range of band fillings and electron temperatures. Comparison of several types of truncated moment approximations shows that the best results are obtained with the maximum entropy and recursion methods.

Original languageEnglish
Pages (from-to)6125-6130
Number of pages6
JournalPhysical Review B
Volume32
Issue number10
DOIs
StatePublished - 1985

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