Structural instability and the Mott-Peierls transition in a half-metallic hollandite : K2Cr8O16
In order to explore the driving mechanism of the concomitant metal-insulator and structural transitions in quasi-one-dimensional hollandite K2Cr8O16, electronic structures and phonon properties are investigated by employing the ab initio density functional theory (DFT) calculations. We have found that the imaginary phonon frequency reflecting the structural instability appears only in the DFT + U (U: Coulomb correlation) calculation, which indicates that the Coulomb correlation plays an essential role in the structural transition. The lattice displacements of the softened phonon at X explain t... Mehr ...
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Dokumenttyp: | Artikel |
Erscheinungsdatum: | 2014 |
Verlag/Hrsg.: |
APS
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Schlagwörter: | TOTAL-ENERGY CALCULATIONS / AUGMENTED-WAVE METHOD / BASIS-SET |
Sprache: | Englisch |
Permalink: | https://search.fid-benelux.de/Record/base-26716919 |
Datenquelle: | BASE; Originalkatalog |
Powered By: | BASE |
Link(s) : | https://oasis.postech.ac.kr/handle/2014.oak/13084 |