First-principles Calculations of the Lattice Instability and the Symmetry-lowering Modulation of PtSi
- Authors
- Kim, Hanchul
- Issue Date
- Mar-2015
- Publisher
- KOREAN PHYSICAL SOC
- Keywords
- First-principles calculations; Platinum silicide; Phonon dispersion; Lattice instability
- Citation
- JOURNAL OF THE KOREAN PHYSICAL SOCIETY, v.66, no.4, pp 612 - 616
- Pages
- 5
- Journal Title
- JOURNAL OF THE KOREAN PHYSICAL SOCIETY
- Volume
- 66
- Number
- 4
- Start Page
- 612
- End Page
- 616
- URI
- https://scholarworks.sookmyung.ac.kr/handle/2020.sw.sookmyung/10683
- DOI
- 10.3938/jkps.66.612
- ISSN
- 0374-4884
1976-8524
- 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.
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