Mechanical_Electronic_and_Thermodynamic_Properties_of_Full_Heusler_Compounds_Fe2VX(X_=_Al,Ga)
- Publication Type
- Original research
- Authors
- M. Khalfa
- H. Khachai
- F. Chiker
- N. Baki
- K. Bougherara
- A. Yakoubi
- G. Murtaza
- M. Harmel
- Mohammed Abu-Jafar
- S. Bin Omran
- R. Khenata
The electronic structure, mechanical and thermodynamic properties of Fe2VX, (with
X = Al and Ga), have been studied self consistently by employing state-of-theart
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.
- Title
- International Journal of Modern Physics B
- Publisher
- WORLD SCIENTIFIC PUBL CO PTE LTD
- Publisher Country
- Singapore
- Indexing
- Thomson Reuters
- Impact Factor
- 0.736
- Publication Type
- Both (Printed and Online)
- Volume
- 29
- Year
- 2015
- Pages
- 15