Ab-initio Phonon Calculations for the layered compound TiOCl

Abstract

We present first-principles frozen-phonon calculations for the three Raman-active $A_g$ modes in the spin-1/2 layered TiOCl system within two different well-known approaches: the local density approximation (LDA) and the so-called LDA+U approximation. We observe that the inclusion of electron correlation in a mean-field level as implemented in the LDA+U leads to a better overall agreement with experimental results. We also discuss the implications of the two approaches on the physics of TiOCl.

Phys. Rev. B (Rapid Comm.) (in Press)

References in corpus (4)

• Spin-Peierls transition in TiOCl
• Orbital order in the low-dimensional quantum spin system TiOCl probed by ESR
• TiOCl, an orbital-ordered system?
• Giant phonon anomalies in the pseudo-gap phase of TiOCl

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• Can the Mott Insulator TiOCl be Metallized by Doping? A First-Principles Study
• Density functional study of the electronic and vibrational properties of TiOCl
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• Pressure-driven phase transitions in correlated systems
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