D. Rached*, 1, M. Ameri1 , M. Rabah1 , R. Khenata1, 2, A. Bouhemadou3 , N. Benkhettou1 , and M. Dine el Hannani1
1 Laboratoire des Matériaux Appliqués, Centre de Recherche (Ex: CFTE), Route de Mascara, Université de Sidi-Bel-Abbès, Sidi Bel Abbès 22000, Algeria
2 Laboratoire de Physique Quantique et de Modélisation Mathématique de la Matière (LPQ3M), Centre Universitaire de Mascara, Mascara 29000, Algeria
3 Département de Physique, Faculté des Sciences, Université Ferhat Abbès, 19000 Sétif, Algeria
Received 28 August 2006, revised 13 November 2006,
accepted 20 November 2006
Published online 22 January 2007
Abstract:
We have performed ab-initio self-consistent calculations on the full-potential linear muffin-tin orbital method with the local-density approximation and local spin-density approximation to investigate the structural and electronic properties of EuS and EuSe in its stable (NaCl-B1) and high-pressure phases. The magnetic phase stability was determined from the total energy calculations for both the nonmagnetic (NM) and magnetic (M) phases. These theoretical calculations clearly indicate that both at ambient and high pressures, the magnetic phase is more stable than the nonmagnetic phase. The transition pressure at which these compounds undergo the structural phase transition from NaCl-B1 to CsCl-B2 phase is calculated. The elastic constants at equilibrium in both NaCl-B1 and CsCl-B2 structures are also determined.
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