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Full Record Details
Persistent URL
http://purl.org/net/epubs/work/41481
Record Status
Checked
Record Id
41481
Title
Density functional study of the electronic and vibrational properties of TiOCl
Contributors
L Pisani (Imperial College London)
,
R Valenti (Frankfurt U.)
,
B Montanari
,
NM Harrison
Abstract
We present the phonon spectrum of TiOCl computed using hybrid density functional theory (DFT). A complete analysis of the spectrum is performed for the space group $Pmmn$ (high symmetry phase) and the space group P2_1/m (low symmetry phase), which is the symmetry of the spin-Peierls phase. We show that the nonlocal correlations present in the hybrid DFT approach are important for understanding the electron-lattice interactions in TiOCl. The computed frequencies compare well with those observed in Raman and infrared spectroscopy experiments and we identify the origin of an anomalous phonon observed in Raman spectroscopy. The relationship between relevant zone boundary phonons in the high symmetry phase and the zone center counterparts in the P2_1/m symmetry allow us to speculate about the origin of the spin-Peierls phonon. }
Organisation
CCLRC
,
CSE
,
CSE-CMSG
Keywords
Materials
,
CRYSTAL
Funding Information
Related Research Object(s):
Licence Information:
Language
English (EN)
Type
Details
URI(s)
Local file(s)
Year
Journal Article
Phys Rev B
76 (2007): 235126.
doi:10.1103/PhysRevB.76.235126
2007
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