Correlation Assisted Phonon Softening and the Orbital-selective Peierls Transition in VO2
SCIE
SCOPUS
- Title
- Correlation Assisted Phonon Softening and the Orbital-selective Peierls Transition in VO2
- Authors
- Kim, S; Kim, K; Kang, CJ; Min, BI
- Date Issued
- 2013-05-06
- Publisher
- APS
- Abstract
- To explore the driving mechanisms of the metal-insulator transition (MIT) and the structural transition in VO2, we have investigated phonon dispersions of rutile VO2 (R-VO2) in the density functional theory (DFT) and the DFT+U (U: Coulomb correlation) band calculations. We have found that the phonon softening instabilities occur in both cases, but the softened phonon mode only in the DFT+U describes properly both the MIT and the structural transition from R-VO2 to monoclinic VO2 (M-1-VO2). The present ab initio phonon dispersion calculations clearly demonstrate that the Coulomb correlation effect plays an essential role of assisting the Peierls transition in R-VO2 and producing the spin-Peierls ground state in M-1-VO2.
- URI
- https://oasis.postech.ac.kr/handle/2014.oak/12298
- DOI
- 10.1103/PHYSREVB.87.195106
- ISSN
- 1098-0121
- Article Type
- Article
- Citation
- PHYSICAL REVIEW B, vol. 87, no. 19, page. 195106, 2013-05-06
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