First-principles investigations on the structural, elastic, phase stability and electronic properties of the binary monopnictide compounds based on the fermium FmX (X = P, As, and Sb)
| Autor: | Hadj Baltach, Younes Mouchaal, Mohammed El Amine Monir, Hayat Ullah |
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| Rok vydání: | 2017 |
| Předmět: |
Bulk modulus
Condensed matter physics Chemistry Materials Science (miscellaneous) Fermium chemistry.chemical_element 02 engineering and technology Electronic structure 021001 nanoscience & nanotechnology Condensed Matter Physics 01 natural sciences Electronic Optical and Magnetic Materials Shear modulus WIEN2k Lattice constant Atomic orbital 0103 physical sciences Materials Chemistry 010306 general physics 0210 nano-technology Anisotropy |
| Zdroj: | Computational Condensed Matter. 13:131-138 |
| ISSN: | 2352-2143 |
| Popis: | This study is focused on the structural, elastic and electronic properties of fermium monopnictide compounds FmX (X = P, As, and Sb) in rock-salt (B1), CsCl (B2), and zinc-blend (B3) structures using the first-principles Full-Potential Linearized Augmented Plane Waves plus local orbitals (FP-L/APW+lo) method, implemented in the WIEN2k code which including the Generalized Gradient Approximation (GGA) and GGA+U as exchange correlation potential. The structural properties were calculated in order to determine the most stable structure and the most stable magnetic phase. Through our structural investigations, we have concluded that these three binaries doesn't exhibit a magnetic nature, certified by nonmagnetic stable phase in nonmagnetic state. The structural obtained results are presented as, lattice constant (a), bulk modulus (B), and its first pressure derivative (B′). The elastic aggregates properties including elastic constants (Cij), Young's modulus (E), shear modulus (G), Poisson's ratio (υ), Keinman parameter (ζ), and anisotropy factor (A). All the compounds are characterized as brittle and anisotropic materials. The electronic structure of these compounds is described by the exhibition of total and partial densities of states (TDOS and PDOS) and band structures. All the compounds are confirmed as metallic materials. The negative values of formation (Ef) reveal that all the compounds are thermodynamically stable. |
| Databáze: | OpenAIRE |
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