First-principles calculation of X-ray dichroic spectra within the full-potential linearized augmented planewave method: An implementation into the Wien2k code (Articolo in rivista)

Type

• Articolo in rivista (Classe)
• Prodotto della ricerca (Classe)

Label

• First-principles calculation of X-ray dichroic spectra within the full-potential linearized augmented planewave method: An implementation into the Wien2k code (Articolo in rivista) (literal)

Anno

• 2012-01-01T00:00:00+01:00 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi

• 10.1016/j.cpc.2011.12.010 (literal)

Alternative label

• Pardini, L; Bellini, V; Manghi,; Ambrosch-Draxl, C (2012)
  First-principles calculation of X-ray dichroic spectra within the full-potential linearized augmented planewave method: An implementation into the Wien2k code
  in Computer physics communications
  (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori

• Pardini, L; Bellini, V; Manghi,; Ambrosch-Draxl, C (literal)

Pagina inizio

• 628 (literal)

Pagina fine

• 636 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume

• 183 (literal)

Rivista

• Computer physics communications (Rivista)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni

• ICCOM CNR, I-56124 Pisa, Italy S3 Inst Nanosci CNR, I-41125 Modena, Italy Univ Leoben, Chair Atomist Modelling & Design Mat, A-8700 Leoben, Austria Univ Modena & Reggio Emilia, Dipartimento Fis, I-41125 Modena, Italy (literal)

Titolo

• First-principles calculation of X-ray dichroic spectra within the full-potential linearized augmented planewave method: An implementation into the Wien2k code (literal)

Abstract

• X-ray absorption and its dependence on the polarization of light is a powerful tool to investigate the orbital and spin moments of magnetic materials and their orientation relative to crystalline axes. Here, we present a program for the calculation of dichroic spectra from first principles. We have implemented the calculation of X-ray absorption spectra for left and right circularly polarized light into the Wien2k code. In this package, spin-density functional theory is applied in an all-electron scheme that allows to describe both core and valence electrons on the same footing. The matrix elements, which define the dependence of the photo-absorption cross-section on the polarization of light and on the sample magnetization, are computed within the dipole approximation. Results are presented for the L-2,L-3 and M-4,M-5 egdes of CeFe2 and compared to experiments. (C) 2011 Elsevier B.V. All rights reserved. (literal)

Prodotto di

• Istituto di chimica dei composti organo metallici (ICCOM) (Istituto)
• Teoria e simulazione di materiali nanostrutturati (MD.P06.012.003) (Modulo)

Autore CNR

• VALERIO BELLINI (Unità di personale interno)
• LORENZO PARDINI (Persona)
• FRANCA MANGHI (Unità di personale esterno)

Incoming links:

Prodotto

• Istituto di chimica dei composti organo metallici (ICCOM) (Istituto)
• Teoria e simulazione di materiali nanostrutturati (MD.P06.012.003) (Modulo)

Autore CNR di

• FRANCA MANGHI (Unità di personale esterno)
• VALERIO BELLINI (Unità di personale interno)
• LORENZO PARDINI (Persona)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#rivistaDi

• Computer physics communications (Rivista)