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Article: First-principles calculation of vibrational frequencies for monoclinic tribismuth borate BiB3O6

TitleFirst-principles calculation of vibrational frequencies for monoclinic tribismuth borate BiB3O6
Authors
KeywordsDensity functional theory
First-principles
Harmonic phononic frequency
Tribismuth borate
Vibrational mode
Issue Date2007
PublisherR. Oldenbourg.
Citation
Zeitschrift fur Kristallographie, 2007, v. 222 n. 9, p. 449-458 How to Cite?
AbstractMonoclinic BiB3O6 is an excellent nonlinear optical material with many advantages compared to other borate crystals. As one part of understanding the properties of BiB3O6, the harmonic frequencies of BiB3O6 are calculated by applying the numerical-difference technique based on first-principles gradient-corrected hybrid B3PW density functional theory electronic structure calculations within the Gaussian-orbital-based CO-LCAO scheme. The complete 13A and 14B vibrational modes are assigned, graphically visualized and classified according to the Bi-O and B-O motions. Comparisons with previous experimental reports are discussed in detail.
Persistent Identifierhttp://hdl.handle.net/10722/231085
ISSN
2014 Impact Factor: 1.31
2015 SCImago Journal Rankings: 0.827

 

DC FieldValueLanguage
dc.contributor.authorYang, J-
dc.contributor.authorDolg, M-
dc.date.accessioned2016-09-02T06:08:44Z-
dc.date.available2016-09-02T06:08:44Z-
dc.date.issued2007-
dc.identifier.citationZeitschrift fur Kristallographie, 2007, v. 222 n. 9, p. 449-458-
dc.identifier.issn0044-2968-
dc.identifier.urihttp://hdl.handle.net/10722/231085-
dc.description.abstractMonoclinic BiB3O6 is an excellent nonlinear optical material with many advantages compared to other borate crystals. As one part of understanding the properties of BiB3O6, the harmonic frequencies of BiB3O6 are calculated by applying the numerical-difference technique based on first-principles gradient-corrected hybrid B3PW density functional theory electronic structure calculations within the Gaussian-orbital-based CO-LCAO scheme. The complete 13A and 14B vibrational modes are assigned, graphically visualized and classified according to the Bi-O and B-O motions. Comparisons with previous experimental reports are discussed in detail.-
dc.languageeng-
dc.publisherR. Oldenbourg.-
dc.relation.ispartofZeitschrift fur Kristallographie-
dc.subjectDensity functional theory-
dc.subjectFirst-principles-
dc.subjectHarmonic phononic frequency-
dc.subjectTribismuth borate-
dc.subjectVibrational mode-
dc.titleFirst-principles calculation of vibrational frequencies for monoclinic tribismuth borate BiB3O6-
dc.typeArticle-
dc.identifier.emailYang, J: junyang4711@gmail.com-
dc.identifier.authorityYang, J=rp02186-
dc.description.naturelink_to_subscribed_fulltext-
dc.identifier.doi10.1524/zkri.2007.222.9.449-
dc.identifier.scopuseid_2-s2.0-34548257376-
dc.identifier.volume222-
dc.identifier.issue9-
dc.identifier.spage449-
dc.identifier.epage458-

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