Ab-initio Phonon Calculations for the layered compound TiOCl

Details Ab-initio Phonon Calculations for the layered compound TiOCl Ab-initio Phonon Calculations for the layered compound TiOCl

2005-01-28

arxiv.org/abs/cond-mat/0501685v2

Phys. Rev. B 71, 180409(R) (2005)

Physics

Condensed Matter

Strongly Correlated Electrons

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

Scientific paper

10.1103/PhysRevB.71.180409

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.

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