structure and bonding of nanolayered ternary phosphides结构和成键nanolayered三元磷化.pdf

Materials Sciences and Applications, 2011, 2, 1383-1391 1383 doi:10.4236/msa.2011.210187 Published Online October 2011 (http://www.SciRP.org/journal/msa) Structure and Bonding of Nanolayered Ternary Phosphides 1* 1 2 1 Abdelkader Yakoubi , Hanane Mebtouche , Mohamed Ameri , Bachir Bouhafs 1Modeling and Simulation in Materials Science Laboratory, Physics Department, University of Sidi Bel-Abbes, Sidi Bel-Abbes, Al- geria; 2Département de Physique, Faculté des Sciences, Université Djillali Liabès, Sidi-Bel-Abbès, Algeria. * Email: yakoubi_aek@yahoo.fr Received April 2nd, 2011; revised April 25th, 2011; accepted May 25th, 2011. ABSTRACT We have studied the electronic structure and chemical bonding mechanism of nanolayered M SbP with M = Ti, Zr and 2 Hf using the full-relativistic of an all-electron full potential linearized augmented-plane-wave (FP-LAPW) method based on the density functional theory, within the local density approximation scheme for the exchange-correlation potential. Furthermore, we have to calculate the energy of formation for prove the existence of these compounds experimentally. Geometrical optimizations of the unit cell are in good agreement with the available theoretical and experimental data. The bulk modulus of M2SbP conserved as Ti is replaced with Zr, and increases by 8.7% as Ti is replaced with Hf, which can be understood on the basis of the increased number of valence electrons filling the p-d hybridized bonding states. The bonding is of covalent-ionic nature with the presence of metallic character. Analyzing the bonding in the binary MP , it can be concluded that this character is essentially