Structural excitation energies in selenium

David Vanderbilt; J. D. Joannopoulos

doi:10.1016/0038-1098(80)90891-1

Structural excitation energies in selenium

David Vanderbilt, J. D. Joannopoulos

School of Arts and Sciences, New High Energy Theory Center

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

33 Scopus citations

Abstract

A realistic self-consistent pseudopotential approach, capable of generating accurate structural ground state and excitation energies, is used to settle the controversy regarding neutral bond coordination defects in glassy Se. Many surprising results emerge. The three-fold defect is not even metastable, but decays immediately into a one-fold defect. The latter is the lowerst energy simple defect, with a remarkably low formation energy of ⋍0.5eV. Relaxations are found to be unexpectedly small.

Original language	English (US)
Pages (from-to)	535-538
Number of pages	4
Journal	Solid State Communications
Volume	35
Issue number	7
DOIs	https://doi.org/10.1016/0038-1098(80)90891-1
State	Published - 1980

All Science Journal Classification (ASJC) codes

General Chemistry
Condensed Matter Physics
Materials Chemistry

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10.1016/0038-1098(80)90891-1

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title = "Structural excitation energies in selenium",

abstract = "A realistic self-consistent pseudopotential approach, capable of generating accurate structural ground state and excitation energies, is used to settle the controversy regarding neutral bond coordination defects in glassy Se. Many surprising results emerge. The three-fold defect is not even metastable, but decays immediately into a one-fold defect. The latter is the lowerst energy simple defect, with a remarkably low formation energy of ⋍0.5eV. Relaxations are found to be unexpectedly small.",

author = "David Vanderbilt and Joannopoulos, {J. D.}",

note = "Funding Information: This work was supported in part by NSF Grant No. DMR76—80895. We also wish to acknowledge receipt of National Science Foundation and Alfred P. Sloan Foundation Fellowships, and thank M. Kastner for helpful discussions.",

year = "1980",

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AU - Vanderbilt, David

AU - Joannopoulos, J. D.

N1 - Funding Information: This work was supported in part by NSF Grant No. DMR76—80895. We also wish to acknowledge receipt of National Science Foundation and Alfred P. Sloan Foundation Fellowships, and thank M. Kastner for helpful discussions.

PY - 1980

Y1 - 1980

N2 - A realistic self-consistent pseudopotential approach, capable of generating accurate structural ground state and excitation energies, is used to settle the controversy regarding neutral bond coordination defects in glassy Se. Many surprising results emerge. The three-fold defect is not even metastable, but decays immediately into a one-fold defect. The latter is the lowerst energy simple defect, with a remarkably low formation energy of ⋍0.5eV. Relaxations are found to be unexpectedly small.

AB - A realistic self-consistent pseudopotential approach, capable of generating accurate structural ground state and excitation energies, is used to settle the controversy regarding neutral bond coordination defects in glassy Se. Many surprising results emerge. The three-fold defect is not even metastable, but decays immediately into a one-fold defect. The latter is the lowerst energy simple defect, with a remarkably low formation energy of ⋍0.5eV. Relaxations are found to be unexpectedly small.

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JO - Solid State Communications

JF - Solid State Communications

IS - 7

ER -

Structural excitation energies in selenium

Abstract

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