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.
Pisani, L., Valent\'{\i}, R. (2005). Ab-initio phonon calculations for the layered compound TiOCl. PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS, 71(18), 1-4 [10.1103/PhysRevB.71.180409].
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.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
