First-Principle Study of Structural, Elastic, Electronic and Magnetic Properties of the Quaternary Heusler CoZrFeP
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REVIEW
First-Principle Study of Structural, Elastic, Electronic and Magnetic Properties of the Quaternary Heusler CoZrFeP Souheil Belbachir 1,2
&
C. Abbes 1,3 & M. N. Belkaid 2 & Ahmed H. Belbachir 2
Received: 13 April 2020 / Accepted: 7 July 2020 # Springer Science+Business Media, LLC, part of Springer Nature 2020
Abstract Many studies nowadays are available to predict the half-metallic behaviour of Heusler’s quaternary compounds. Using the first principle study of the quaternary Heusler CoZrFeP, we examined its structural, electronic and magnetic properties with the full-potential linearized augmented plane wave (FP-LAPW) method within the generalized gradient approximation (GGA) and the generalized modified potential plus Becke-Johnson approximation (GGA-mBJ). Our quaternary Heusler CoZrFeP compound has shown a half-metallic ferromagnetism character with a small band gap in the minority spin which makes it an excellent candidate for the development of new devices in spintronic and magnetoelectronic. In order to know whether our Heusler quaternary CoZrFeP compound can be experimentally synthesized, we studied its mechanical stability by calculating its formation energy, cohesion energy and elastic constants. Keywords Quaternary Heusler compound . First-principle calculations . Half-metallic properties
1 Introduction
* Souheil Belbachir [email protected] 1
Département de Physique, Faculté des Sciences Exactes et Informatique, Université Abdelhamid Ibn Badis, Mostaganem, Algeria
2
Laboratoire d’Analyse et d’Application des Rayonnements,Département de Génie Physique, Faculté de Physique, Université des Sciences et de la Technologie d’Oran (USTO), BP 1505 El Mnaouer, 31000 Oran, Algeria
3
Laboratoire d’Elaboration et Caractérisation Physico-Mécanique et Métallurgique des Matériaux (ECP3M), Département Génie Electrique, Faculté des sciences et de la technologie, Université Abdelhamid Ibn-Badis de Mostaganem, Mostaganem, Algeria
Since the calculations of the first principles were used to predict the half-Heusler NiMnSb by de Groot and collaborators in 1983 [1], and with the development of computer science, numerous theoretical and experimental studies have been performed to demonstrate the halfmetallic ferromagnetism character of Heusler compounds [2, 3], by calculating their structural, elastic, electronic, magnetic and optical properties, for the development of spintronic devices [4, 5], because they are semiconductors in minority spin (majority spin) and metallic in majority spin (minority spin). Many theoretical studies on quaternary Heusler alloys with 4d transition elements have demonstrated their half-metallic character, as seen in the works of Kundu and collaborators [6, 7], on alloys with Co bases a high Curie temperature. The quaternary Heusler alloys
J Supercond Nov Magn
Y-type (I) Y-type (II) Y-type (III)
4a (0,0,0)
4c (1/4,1/4,1/4)
4b (1/2,1/2,1/2)
4d (3/4,3/4,3/4)
P P p
Co Co Zr
Zr Fe Co
Fe Zr Fe
crystallize in the LiMgPdSb-type crystal structure with F-43m space gro
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