2005/01/31 by L. Pisani, Leonardo Pisani, Roser Valentí +1 · 1 citation
Chemistry · Engineering · Materials Science · Physics and Astronomy · #Electronic and Structural Properties of Oxides #Inorganic Chemistry and Materials #Semiconductor materials and devices #cond-mat.str-el
paper · pdf · doi:10.1103/physrevb.71.180409
published as Phys. Rev. B 71, 180409(R) (2005) · Phys. Rev. B (Rapid Comm.) (in Press)
arxiv created 2005/04/26 · openalex publication_date 2005/05/27 · arxiv updated 2009/12/01 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/28
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 (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.