Insight into Structural, Electronic, Magnetic, and Elastic Properties of Full-Heusler Alloys Co 2 YPb (Y = Ti, V, Fe, an
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Insight into Structural, Electronic, Magnetic and Elastic Properties of Full-Heusler Alloys Co2YPb (Y = Ti, V, Fe and Mo): A First-principles Study A. Zitouni+ , G. Remil+ , B. Bouadjemi+1) , W. Benstaali+ , T. Lantri+ , M. Matougui+ , M. Houari+ , Z. Aziz+ , S. Bentata+∗ + Laboratory ∗ Laboratory
of Technology and of Solids Properties, Abdelhamid Ibn Badis University, 27000 Mostaganem, Algeria
of Quantum Physics of Matter and Mathematical Modeling (LPQ3M), Mustapha Stambouli University of Mascara, 29000 Mascara, Algeria Submitted 18 July 2020 Resubmitted 27 July 2020 Accepted 29 July 2020
We have studied the structural, electronic, magnetic and elastic properties of full-Heusler alloys Co2 YPb (Y = Ti, V, Fe and Mo) with the help of first principles calculation using Full Potential-Linearized Augmented Plane Wave (FP-LAPW) method which is based on density functional theory (DFT) implemented in the wien2k code with Generalized Gradient Approximation (GGA). For exchange and correlation potential, we have applied a modified version of the potential proposed by Becke–Johnson (mBJ) to our compounds in order to improve the band-gaps and approach them for experimental results. Electronic and magnetic properties show that the full-Heusler Co2 YPb (Y = Ti, V, Fe and Mo) are half-metallic ferromagnetic (HMF) compounds. Elastic properties indicate that Co2 YPb is mechanically stable and each compound is ductile in nature. DOI: 10.1134/S0021364020170026
1. Introduction. Heusler compounds were first discovered in 1903 by the German chemical engineer Friedrich Heusler [1] which made Cu2 MnAl. He realizes that this compound had a ferromagnetic (FM) character, while none of the constituent atoms is FM. In 1934, an X-ray study conducted by Bradley and Rodger showed that the FM phase of this type of alloy crystallizes in an ordered structure at room temperature [2]. Since its discovery, it has attracted increasing interest from scientific researchers due to the potentially huge technological applications in spintronic devices, such as Tunneling Magneto Resistance (TMR), Giant Magneto Resistance (GMR) [3, 4], Magnetic Random Access Memories (MRAM), magnetic sensors [5, 6] and other applications. In 1983, the half-metallic ferromagnetism (HMF) was first predicted in the half-Heusler alloy NiMnSb and PtMnSb by de Groot et al. [7] and in the full-Heusler alloy Co2 MnSn by K¨ ubler et al [8, 9]. The first Heusler alloys studied were crystallizing in the L21 structure which consists of 4 fcc sublattices. Afterwards, it was discovered that some of the alloys adopt the C1b structure, in which one of the four sublattices remains unoccupied. 1) e-mail:
Half-metallic magnets (HMMs) are defined as strong magnets whose spectrum exhibits metallic behavior for one spin subsystem (the carrier density at the Fermi level N ↑ (EF ) > 0 but contains an energy gap for the opposite spin projection (N ↓ (EF ) = 0) [10]. In the half-metallic materials there are two spin channels with different behavior. The majority spin channel shows metallic behavior, wh
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