Ab initio calculations of structural, elastic, and thermodynamic properties of HoX (X=N, O, S and Se)

• Published in: Materials science in semiconductor processing 2014-10, Vol.26, p.205-217
• Main Authors: Ameri, Mohammed, Belkharroubi, Fadila, Ameri, Ibrahim, Al-Douri, Y., Bouhafs, Bachir, Zohra Boufadi, Fatima, Touia, Amina, Boudia, Keltouma, Mired, Fouzia
• Format: Article
• Language: English
• Subjects: Ab initio calculations; Applied sciences; Bulk modulus; Condensed matter: electronic structure, electrical, magnetic, and optical properties; Condensed matter: structure, mechanical and thermal properties; Elastic constants; Elastic properties; Elasticity, elastic constants; Elasticity. Plasticity; Electron states; Exact sciences and technology; HoX (X=N, O, S, Se); Mathematical models; Mechanical and acoustical properties of condensed matter; Mechanical properties and methods of testing. Rheology. Fracture mechanics. Tribology; Mechanical properties of solids; Metals. Metallurgy; Methods of electronic structure calculations; Physics; Rare earth metals; Semiconductors; Stress-strain relationships; Structural properties; Thermal expansion; Thermal properties of condensed matter; Thermal properties of crystalline solids; Thermodynamic properties
• ISSN: 1369-8001; 1873-4081
• DOI: 10.1016/j.mssp.2014.03.042

We investigated the structural, elastic, and thermodynamic properties of HoX (X= N, O, S and Se), a series of pnictides and chalcogenides based on the rare-earth metal, Ho. These properties were studied by first-principles calculations of the total energy using the full-potential linearized augmented plane wave method. Calculations were performed within the generalized gradient approximation for the exchange correlation potential. Structural parameters, namely, lattice parameter, bulk modulus and its pressure derivate, and cohesive energy with and without spin polarization of the structures NaCl, CsCl, ZB, tetragonal crystal, WC, NiAs, PbO, and wurtzite were determined. Elastic constants were derived from the stress–strain relation at 0K. We also determined the thermodynamics properties for HoX through the quasiharmonic Debye model. The temperature and pressure variation of the volume, bulk modulus, thermal expansion coefficient, heat capacities, and Debye temperature at various pressures (0–50GPa) and temperatures (0–1500K) were predicted.