Structure and Bonding of Nanolayered Ternary Phosphides

Abdelkader Yakoubi, Hanane Mebtouche, Mohamed Ameri, Bachir Bouhafs

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DOI: 10.4236/msa.2011.210187                

Abstract

We have studied the electronic structure and chemical bonding mechanism of nanolayered M₂SbP with M = Ti, Zr and 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 covalentionic nature with the presence of metallic character. Analyzing the bonding in the binary MP, it can be concluded that this character is essentially conserved in M2SbP ternaries.

Keywords

Ceramics, Ab-Initio Calculations, Electronic Structure, Crystal Structure, Equations-of-State

Conflicts of Interest

The authors declare no conflicts of interest.

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