Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
11006960 | Computational Condensed Matter | 2018 | 23 Pages |
Abstract
We present first-principles calculations of the structural, electronic and magnetic properties of XPt3 (Xâ¯=â¯V, Cr, Mn and Fe) compounds in the L12 structure. The computational method is based on the full-potential linearized augmented plane wave method (FP-LAPW). The exchange and correlation energy is described in the local density approximation (LDA) and generalized gradient approximation (GGA). The results obtained are in a good agreement with experimental and theoretical values concerning the lattice constant and the total and local magnetic moments. The LDA is found to underestimate the equilibrium lattice constant and give a larger total energy compared to the GGA calculations. Using the quasi-harmonic Debye model, the effect of pressure P and temperature T on the bulk modulus B0, lattice volumeV0, thermal expansion coefficient α, Debye temperature Ó¨D, heat capacity Cv and entropy S for these compounds are investigated for the first time.
Related Topics
Physical Sciences and Engineering
Materials Science
Materials Science (General)
Authors
M. Adjal, S. Méçabih, B. Abbar, B. Bouhafs,