Phonon vibrational frequencies and elastic properties of solid SrFCl. An ab initio study
| Autor: | Pierre Labéguerie, Fabien Pascale, Roberto Dovesi, N. Makhouki, Claudio M. Zicovich-Wilson, M. Mérawa |
|---|---|
| Přispěvatelé: | LABORATOIRE DE CHIMIE THEORIQUE ET PHYSICO-CHIMIE MOLECULAIRE (LCTPCM), Université de Pau et des Pays de l'Adour (UPPA)-Centre National de la Recherche Scientifique (CNRS), Cristallographie, Résonance Magnétique et Modélisations (CRM2), Université de Lorraine (UL)-Centre National de la Recherche Scientifique (CNRS), Universidad Autonoma del Estado de Morelos (UAEM), Dipartimento di Chimica [Torino], Università degli studi di Torino (UNITO) |
| Jazyk: | angličtina |
| Rok vydání: | 2005 |
| Předmět: |
010302 applied physics
Materials science Solid-state physics Phonon Ab initio Condensed Matter Physics 01 natural sciences Electronic Optical and Magnetic Materials Crystal [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry symbols.namesake 0103 physical sciences Physics::Atomic and Molecular Clusters symbols Density functional theory Physics::Chemical Physics Local-density approximation Atomic physics 010306 general physics Raman spectroscopy Spectroscopy ComputingMilieux_MISCELLANEOUS |
| Zdroj: | The European Physical Journal B: Condensed Matter and Complex Systems The European Physical Journal B: Condensed Matter and Complex Systems, Springer-Verlag, 2005, 43 (4), pp.453-461. ⟨10.1140/epjb/e2005-00078-6⟩ |
| ISSN: | 1434-6028 1434-6036 |
| DOI: | 10.1140/epjb/e2005-00078-6⟩ |
| Popis: | The phonon vibrational frequencies, electronic and elastic properties of SrFCl, one of the members of the alkaline-earth fluorohalide family crystallizing with the PbFCl-type structure, have been investigated, for the first time, at the ab initio level, by using the periodic CRYSTAL program. Both Hartree-Fock (HF) and density functional theory (DFT) Hamiltonians have been used, with the latter in its local density, gradient-corrected (PW91), and hybrid (B3LYP) versions. The structural and elastic properties are in good agreement with experiment, with the exception of those calculated within the local density approximation, which were found to be systematically under-estimated (distances) or over-estimated (elastic properties). As regards the phonon frequencies, B3LYP and PW91 provide excellent results, the mean absolute difference with respect to the experimental Raman data being 4.1% and 3.6%, respectively. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|
Full text from SpringerLink