An ab initio study of self-trapped excitons in α-quartz

Renee M. Van Ginhoven; Hannes Jonsson; Kirk A. Peterson; Michel Dupuis; L. René Corrales

doi:10.1063/1.1559139

An ab initio study of self-trapped excitons in α-quartz

Renee M. Van Ginhoven, Hannes Jonsson, Kirk A. Peterson, Michel Dupuis, L. René Corrales

Pacific Northwest National Laboratory

Research output: Contribution to journal › Article

33 Citations (Scopus)

Abstract

A study was conducted on the energetics and structures of three different self-trapped exciton (STE) structures for quartz, which were predicted by plane-wave density functional theory (DFT) calculations. The STE-Si state was found to be stable in cluster calculations using UHF, and in a supercell calculation using plane-wave DFT. This structure was very near a curve crossing of the triplet and singlet surfaces, and may correspond to a nonradiative transition to the ground state.

Original language	English
Pages (from-to)	6582-6593
Number of pages	12
Journal	Journal of Chemical Physics
Volume	118
Issue number	14
DOIs	https://doi.org/10.1063/1.1559139
Publication status	Published - Apr 8 2003

Fingerprint

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

Cite this

Van Ginhoven, R. M., Jonsson, H., Peterson, K. A., Dupuis, M., & René Corrales, L. (2003). An ab initio study of self-trapped excitons in α-quartz. Journal of Chemical Physics, 118(14), 6582-6593. https://doi.org/10.1063/1.1559139

@article{ff83a3b7700143a7bba9af122b0d0d44,

title = "An ab initio study of self-trapped excitons in α-quartz",

abstract = "A study was conducted on the energetics and structures of three different self-trapped exciton (STE) structures for quartz, which were predicted by plane-wave density functional theory (DFT) calculations. The STE-Si state was found to be stable in cluster calculations using UHF, and in a supercell calculation using plane-wave DFT. This structure was very near a curve crossing of the triplet and singlet surfaces, and may correspond to a nonradiative transition to the ground state.",

author = "{Van Ginhoven}, {Renee M.} and Hannes Jonsson and Peterson, {Kirk A.} and Michel Dupuis and {Ren{\'e} Corrales}, L.",

year = "2003",

month = apr

day = "8",

doi = "10.1063/1.1559139",

language = "English",

volume = "118",

pages = "6582--6593",

journal = "Journal of Chemical Physics",

issn = "0021-9606",

publisher = "American Institute of Physics Publising LLC",

number = "14",

}

TY - JOUR

T1 - An ab initio study of self-trapped excitons in α-quartz

AU - Van Ginhoven, Renee M.

AU - Jonsson, Hannes

AU - Peterson, Kirk A.

AU - Dupuis, Michel

AU - René Corrales, L.

PY - 2003/4/8

Y1 - 2003/4/8

N2 - A study was conducted on the energetics and structures of three different self-trapped exciton (STE) structures for quartz, which were predicted by plane-wave density functional theory (DFT) calculations. The STE-Si state was found to be stable in cluster calculations using UHF, and in a supercell calculation using plane-wave DFT. This structure was very near a curve crossing of the triplet and singlet surfaces, and may correspond to a nonradiative transition to the ground state.

AB - A study was conducted on the energetics and structures of three different self-trapped exciton (STE) structures for quartz, which were predicted by plane-wave density functional theory (DFT) calculations. The STE-Si state was found to be stable in cluster calculations using UHF, and in a supercell calculation using plane-wave DFT. This structure was very near a curve crossing of the triplet and singlet surfaces, and may correspond to a nonradiative transition to the ground state.

UR - http://www.scopus.com/inward/record.url?scp=0038298725&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0038298725&partnerID=8YFLogxK

U2 - 10.1063/1.1559139

DO - 10.1063/1.1559139

M3 - Article

AN - SCOPUS:0038298725

VL - 118

SP - 6582

EP - 6593

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 14

ER -

Access to Document

10.1063/1.1559139