Generalized embedded-atom format for semiconductors

A. E. Carlsson, P. A. Fedders, Charles W. Myles

Research output: Contribution to journalArticlepeer-review

38 Scopus citations

Abstract

A new type of total-energy functional for semiconductors is proposed, using a form based on an approximate quantum-mecahnical analysis. Two new types of terms are included: pair terms giving a matrix description of an atoms local environment, and cluster terms describing the ring topology. The scheme reproduces both the covalent and metallic behavior of semiconductor materials in the appropriate limits. A parametrized form of the scheme is applied to Si.

Original languageEnglish
Pages (from-to)1247-1250
Number of pages4
JournalPhysical Review B
Volume41
Issue number2
DOIs
StatePublished - 1990

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