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Ab initio calculations of anharmonicity of the C-H stretch mode in HCN and GaAs
University of Exeter.
University of Exeter.
University of Exeter.
Luleå University of Technology, Department of Engineering Sciences and Mathematics, Mathematical Science.ORCID iD: 0000-0002-0292-1159
1994 (English)In: Physical Review B Condensed Matter, ISSN 0163-1829, E-ISSN 1095-3795, Vol. 50, no 12, p. 8378-8388Article in journal (Refereed) Published
Abstract [en]

The anharmonicities of the C-H stretch modes in HCN and the passivated C acceptor in GaAs are investigated using ab initio local-density-functional cluster theory. The effective-mass parameter χ for the C-H stretch mode is shown to be less than unity in HCN, and greater than unity for the GaAs case. The calculated anharmonic parameter for the first defect is found to be 106 cm-1 and is in very good agreement with experiment. For the second defect, the anharmonicity is about 50% larger in agreement with empirical estimates. The frequencies of the fundamental transitions in both systems are shown to be very sensitive to the C-H length. This limits the accuracy of theoretical investigations of these high frequency H modes. Finally, the effects of electrical anharmonicity are considered and it is shown that they reduce the intensity of the overtone in the C-H complex in GaAs by about 70%.

Place, publisher, year, edition, pages
1994. Vol. 50, no 12, p. 8378-8388
National Category
Computational Mathematics
Research subject
Scientific Computing
Identifiers
URN: urn:nbn:se:ltu:diva-3755DOI: 10.1103/PhysRevB.50.8378ISI: A1994PJ43800026Scopus ID: 2-s2.0-0001255752Local ID: 195573a0-1abb-11dd-8c59-000ea68e967bOAI: oai:DiVA.org:ltu-3755DiVA, id: diva2:976616
Note
Godkänd; 1994; 20080505 (ysko)Available from: 2016-09-29 Created: 2016-09-29 Last updated: 2018-07-10Bibliographically approved

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Öberg, Sven

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