First-principles Calculations of the Lattice Instability and the Symmetry-lowering Modulation of PtSi
DC Field | Value | Language |
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dc.contributor.author | Kim, Hanchul | - |
dc.date.available | 2021-02-22T11:46:10Z | - |
dc.date.issued | 2015-03 | - |
dc.identifier.issn | 0374-4884 | - |
dc.identifier.issn | 1976-8524 | - |
dc.identifier.uri | https://scholarworks.sookmyung.ac.kr/handle/2020.sw.sookmyung/10683 | - |
dc.description.abstract | We have investigated the vibrational properties of orthorhombic PtSi by performing first-principles calculations. The calculated phonon band structure shows unstable phonon modes around the Gamma-point. The ionic displacement vectors associated with the unstable Gamma-point phonon mode suggest a structural modulation to a lower-symmetry phase, which was confirmed by comparing the theoretical equations of states of the modulated (P2(1)2(1)2(1)) and the unmodulated (Pnma) PtSi. The symmetry-reduced modulated orthorhombic PtSi shows a phonon band gap. We attribute the origin of the phonon band gap to the separation of the low-frequency Pt phonon modes and the high-frequency Si phonon modes due to the large atomic mass difference between Pt and Si. | - |
dc.format.extent | 5 | - |
dc.language | 영어 | - |
dc.language.iso | ENG | - |
dc.publisher | KOREAN PHYSICAL SOC | - |
dc.title | First-principles Calculations of the Lattice Instability and the Symmetry-lowering Modulation of PtSi | - |
dc.type | Article | - |
dc.publisher.location | 대한민국 | - |
dc.identifier.doi | 10.3938/jkps.66.612 | - |
dc.identifier.scopusid | 2-s2.0-84924096328 | - |
dc.identifier.wosid | 000350893600013 | - |
dc.identifier.bibliographicCitation | JOURNAL OF THE KOREAN PHYSICAL SOCIETY, v.66, no.4, pp 612 - 616 | - |
dc.citation.title | JOURNAL OF THE KOREAN PHYSICAL SOCIETY | - |
dc.citation.volume | 66 | - |
dc.citation.number | 4 | - |
dc.citation.startPage | 612 | - |
dc.citation.endPage | 616 | - |
dc.type.docType | Article | - |
dc.identifier.kciid | ART001965738 | - |
dc.description.isOpenAccess | N | - |
dc.description.journalRegisteredClass | sci | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
dc.description.journalRegisteredClass | kci | - |
dc.relation.journalResearchArea | Physics | - |
dc.relation.journalWebOfScienceCategory | Physics, Multidisciplinary | - |
dc.subject.keywordPlus | INITIO MOLECULAR-DYNAMICS | - |
dc.subject.keywordPlus | TOTAL-ENERGY CALCULATIONS | - |
dc.subject.keywordPlus | AUGMENTED-WAVE METHOD | - |
dc.subject.keywordPlus | ELECTRON-GAS | - |
dc.subject.keywordPlus | BASIS-SET | - |
dc.subject.keywordPlus | SILICIDE | - |
dc.subject.keywordPlus | METALS | - |
dc.subject.keywordPlus | STATE | - |
dc.subject.keywordPlus | PHASE | - |
dc.subject.keywordAuthor | First-principles calculations | - |
dc.subject.keywordAuthor | Platinum silicide | - |
dc.subject.keywordAuthor | Phonon dispersion | - |
dc.subject.keywordAuthor | Lattice instability | - |
dc.identifier.url | https://link.springer.com/article/10.3938%2Fjkps.66.612 | - |
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