We present first-principles frozen-phonon calculations for the three Raman-active Ag modes in the spin-1/2-layered TiOCl system within two different well-known approaches: the local-density approximation sLDAd 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.
Ab-initio phonon calculations for the layered compound TiOCl
Pisani, Leonardo
Primo
Conceptualization
;
2005
Abstract
We present first-principles frozen-phonon calculations for the three Raman-active Ag modes in the spin-1/2-layered TiOCl system within two different well-known approaches: the local-density approximation sLDAd 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.File in questo prodotto:
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