Our recent first-principle LMTO-ASA calculations of the magnetooptical properties of MnPt3 are in good agreement with the experimental data. However, the calculated positions of the Kerr-rotation peaks are shifted by approximately 0.5 eV with respect to the experimental results. An interesting feature in the density of states (DOS) of MnPt3 is the narrow unoccupied peak in the minority Mn d DOS signifying the fairly localized nature of these states. Usually the study of the optical properties of systems with localized states requires the inclusion of correlation effects beyond the LDA through the Hubbard U parameter. We report here a study of the effect of U and the energy expansion parameter Ev in LMTO for the minority Mn d states on the calculated Kerr spectra of MnPt3. It is found that a reasonable choice of Ev gives the Kerr effect in good agreement with the experimental data without the need to use the U parameter.
ASJC Scopus subject areas
- Physics and Astronomy(all)