Generalized embedded-atom format for semiconductors

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

doi:10.1103/PhysRevB.41.1247

Generalized embedded-atom format for semiconductors

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

Physics

Research output: Contribution to journal › Article › peer-review

39 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 language	English
Pages (from-to)	1247-1250
Number of pages	4
Journal	Physical Review B
Volume	41
Issue number	2
DOIs	https://doi.org/10.1103/PhysRevB.41.1247
State	Published - 1990

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10.1103/PhysRevB.41.1247

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title = "Generalized embedded-atom format for semiconductors",

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.",

author = "Carlsson, {A. E.} and Fedders, {P. A.} and Myles, {Charles W.}",

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AB - 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.

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DO - 10.1103/PhysRevB.41.1247

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VL - 41

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EP - 1250

JO - Physical Review B

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Generalized embedded-atom format for semiconductors

Abstract

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