Mechanical, electronic and thermodynamic properties of full Heusler compounds Fe2VX(X = Al, Ga)
*Laboratoire d’Étude des Matériaux & Instrumentations Optiques, Département Matériaux et Développement Durable, Faculté des Sciences Exactes, Université Djillali Liabès de Sidi Bel Abbès 22000, Algérie
†Department of Physics, Islamia College Peshawar, KPK, Pakistan
‡Dipartimento di Fisica Universita di Roma “La Sapienza”, Roma, Italy
§Physics Department, An-Najah N. University, P. O. Box 7, Nablus, Palestine
¶Department of Physics and Astronomy, College of Science King Saud University, P. O. Box 2455, Riyadh 11451, Saudi Arabia
∥Laboratoire de Physique Quantique et de Modélisation Mathématique, Université de Mascara, 29000, Algeria
The electronic structure, mechanical and thermodynamic properties of Fe2VX, (with X = Al and Ga), have been studied self consistently by employing state-of-the-art full-potential linearized approach of augmented plane wave plus local orbitals (FP-LAPW + lo) method. The exchange-correlation potential is treated with the local density and generalized gradient approximations (LDA and GGA). Our predicted ground state properties such as lattice constants, bulk modulus and elastic constants appear more accurate when we employed the GGA rather than the LDA, and these results are in very good agreement with the available experimental and theoretical data. Further, thermodynamic properties of Fe2VAl and Fe2VGa are predicted with pressure and temperature in the ranges of 0–40 GPa and 0–1500 K using the quasi-harmonic Debye model. We have obtained successfully the variations of the heat capacities, primitive cell volume and volume expansion coefficient.
