TITLE:
Structure and Bonding of Nanolayered Ternary Phosphides
AUTHORS:
Abdelkader Yakoubi, Hanane Mebtouche, Mohamed Ameri, Bachir Bouhafs
KEYWORDS:
Ceramics, Ab-Initio Calculations, Electronic Structure, Crystal Structure, Equations-of-State
JOURNAL NAME:
Materials Sciences and Applications,
Vol.2 No.10,
October
17,
2011
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.