Eur. Phys. J. B 43, 453-461 (2005)
https://doi.org/10.1140/epjb/e2005-00078-6

Phonon vibrational frequencies and elastic properties of solid SrFCl. An ab initio study

¹ Laboratoire de Chimie Théorique et de Physico-Chimie Moléculaire, UMR 5624, FR `IPREM' 2606, IFR, rue Jules Ferry 64075 Pau Cedex, France
<sup>2</sup> Laboratoire de Cristallographie et Modélisation des Matériaux Minéraux et Biologiques (LCM3B) UMR 7036 - CNRS, Université Henri Poincaré, Nancy I BP 239, Boulevard des Aiguillettes, 54506 Vandoeuvre-les-Nancy Cedex, France
<sup>3</sup> Laboratoire de Chimie Théorique et de Physico-Chimie Moléculaire, UMR 5624, FR `IPREM' 2606, IFR, rue Jules Ferry 64000 Pau, France
⁴ Facultad de Ciencias, Universidad Autónoma del Estado de Morelos, Av. Universidad 1001, Col. Chamilpa, 62210 Cuernavaca (Morelos), Mexico
⁵ Dip. Chimica IFM, University of Torino, Via Giuria 7, 10125 Torino, Italy

Corresponding author: ^a mohammadou.merawa@univ-pau.fr

Received: 21 September 2004
Revised: 17 December 2004
Published online: 30 March 2005

Abstract

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.