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Article: First-principles calculation of vibrational frequencies for monoclinic tribismuth borate BiB3O6
| Title | First-principles calculation of vibrational frequencies for monoclinic tribismuth borate BiB3O6 |
|---|---|
| Authors | |
| Keywords | Density functional theory First-principles Harmonic phononic frequency Tribismuth borate Vibrational mode |
| Issue Date | 2007 |
| Publisher | R. Oldenbourg. |
| Citation | Zeitschrift fur Kristallographie, 2007, v. 222 n. 9, p. 449-458 How to Cite? |
| Abstract | Monoclinic 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 Identifier | http://hdl.handle.net/10722/231085 |
| ISSN | 2014 Impact Factor: 1.310 |
| ISI Accession Number ID |
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Yang, J | - |
| dc.contributor.author | Dolg, M | - |
| dc.date.accessioned | 2016-09-02T06:08:44Z | - |
| dc.date.available | 2016-09-02T06:08:44Z | - |
| dc.date.issued | 2007 | - |
| dc.identifier.citation | Zeitschrift fur Kristallographie, 2007, v. 222 n. 9, p. 449-458 | - |
| dc.identifier.issn | 0044-2968 | - |
| dc.identifier.uri | http://hdl.handle.net/10722/231085 | - |
| dc.description.abstract | Monoclinic 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.language | eng | - |
| dc.publisher | R. Oldenbourg. | - |
| dc.relation.ispartof | Zeitschrift fur Kristallographie | - |
| dc.subject | Density functional theory | - |
| dc.subject | First-principles | - |
| dc.subject | Harmonic phononic frequency | - |
| dc.subject | Tribismuth borate | - |
| dc.subject | Vibrational mode | - |
| dc.title | First-principles calculation of vibrational frequencies for monoclinic tribismuth borate BiB3O6 | - |
| dc.type | Article | - |
| dc.identifier.email | Yang, J: junyang4711@gmail.com | - |
| dc.identifier.authority | Yang, J=rp02186 | - |
| dc.description.nature | link_to_subscribed_fulltext | - |
| dc.identifier.doi | 10.1524/zkri.2007.222.9.449 | - |
| dc.identifier.scopus | eid_2-s2.0-34548257376 | - |
| dc.identifier.volume | 222 | - |
| dc.identifier.issue | 9 | - |
| dc.identifier.spage | 449 | - |
| dc.identifier.epage | 458 | - |
| dc.identifier.isi | WOS:000249792800002 | - |
| dc.identifier.issnl | 0044-2968 | - |