Structural and Electronic Properties of FeNi3 and FeNi2Pt Alloys

Authors Y. Achour1,2, Y. Benkrima3, I. Lefkaier1, D. Belfennache4

1Laboratoire de Physique des Matériaux (LPM), Université Amar Telidji de Laghouat, BP37G, Route de Ghardaïa, 03000 Laghouat, Algeria

2Ecole Normale Supérieure de Laghouat, BP 4033 Rue des martyrs, La gare, 03000 Laghouat, Algeria

3Ecole normale supérieure de Ouargla, 30000 Ouargla, Algeria

4Research Center in Industrial Technologies CRTI, P.O. Box 64, Cheraga, 16014 Algiers, Algeria

Issue Volume 15, Year 2023, Number 1
Dates Received 11 December 2022; revised manuscript received 14 February 2023; published online 24 February 2023
Citation Y. Achour, Y. Benkrima, I. Lefkaier, D. Belfennache, J. Nano- Electron. Phys. 15 No 1, 01018 (2023)
PACS Number(s) 71.20. – b
Keywords DFT (35) , FeNi3 alloy, FeNi2Pt alloy, Energy formation, Band structure (3) , Density of states (DOS).

The ab initio pseudopotential method is based on Density Functional Theory (DFT), in which the Generalized Gradient Approximation (GGA) according to the scheme described by Perdew-Burke-Ernzerhof (PBE) is used. The method is implemented using Siesta software to investigate the structural, electronic and magnetic properties of the fcc phase of FeNi3 and FeNi2Pt alloys. In fact, it is a useful and effective program, and it can be considered a good method for predicting the crystal structure and its properties, which has been confirmed. The structure was subjected to a relaxation process in order to search for the structural parameters, and the results obtained are consistent with the available experimental and theoretical data. So, these results can be considered a good expectation, indeed, the calculated structural parameters for this compound are in agreement with the available experimental data. The lattice constants and band gaps at a pressure value of zero are found to be consistent with the previous work. The results of the band structure calculated by GGA for the FeNi3 alloy are compared with those obtained for the FeNi2Pt alloy, where it was found that the valence band levels are very close to each other in FeNi3 alloy compared to FeNi2Pt alloy. The total density of states (TDOS) shows the process of electron density distribution in the region close to the Fermi level for both compounds. The partial density of states (PDOS) shows most of the effect of the distribution of 3d states in the electron distribution of the two alloys, and the FeNi2Pt alloy shows more ferromagnetism than the FeNi3 alloy.

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