First-principles calculations to investigate magnetic and thermodynamic properties of new multifunctional full-Heusler alloy Co2TaGa

The structural, elastic, electronic, magnetic and thermodynamic properties of Co 2 TaGa full-Heusler alloy are investigated using density functional theory-based full-potential linearized augmented plane waves method. Our results present Co 2 TaGa full-Heusler in CuHg 2 Ti-type structure FM phase th...

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Published in	Indian journal of physics Vol. 94; no. 6; pp. 767 - 777
Main Authors	Ayad, M., Belkharroubi, F., Boufadi, F. Z., Khorsi, M., Zoubir, M. K., Ameri, M., Ameri, I., Al-Douri, Y., Bidai, K., Bensaid, D.
Format	Journal Article
Language	English
Published	New Delhi Springer India 01.06.2020 Springer Nature B.V
Subjects	Astrophysics and Astroparticles Density functional theory Electronic properties Ferrimagnetism First principles Free energy Heat of formation Heusler alloys Magnetic moments Magnetic properties Mathematical analysis Original Paper Physics Physics and Astronomy Plane waves Polarization (spin alignment) Thermodynamic properties Transition metals 78.40.Kc Magnetic 63.20.dk 88.05.De First-principles 75.50.Ee Full-Heusler alloy Thermodynamic
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Abstract	The structural, elastic, electronic, magnetic and thermodynamic properties of Co 2 TaGa full-Heusler alloy are investigated using density functional theory-based full-potential linearized augmented plane waves method. Our results present Co 2 TaGa full-Heusler in CuHg 2 Ti-type structure FM phase that is mechanically and dynamically stable at pressure. The negative formation energy of Co 2 TaGa is −1.516 eV that can be synthesized experimentally. The electronic properties of 3 d transition metal-based full-Heusler compound Co 2 TaGa are calculated within Perdew–Burke–Ernzerhof generalized gradient approximation. Co 2 TaGa is predicted to be half-metallic ferrimagnet with an indirect band gap and 100% spin polarization. The calculated total magnetic moment is 2 μ B , which is mainly determined by Co partial moment, and total spin magnetic moment is in conformity with Slater–Pauling rule Mt that gives a simple function of valence electrons number, Zt, formulated as Mt = Zt − 18.
AbstractList	The structural, elastic, electronic, magnetic and thermodynamic properties of Co2TaGa full-Heusler alloy are investigated using density functional theory-based full-potential linearized augmented plane waves method. Our results present Co2TaGa full-Heusler in CuHg2Ti-type structure FM phase that is mechanically and dynamically stable at pressure. The negative formation energy of Co2TaGa is −1.516 eV that can be synthesized experimentally. The electronic properties of 3d transition metal-based full-Heusler compound Co2TaGa are calculated within Perdew–Burke–Ernzerhof generalized gradient approximation. Co2TaGa is predicted to be half-metallic ferrimagnet with an indirect band gap and 100% spin polarization. The calculated total magnetic moment is 2 μB, which is mainly determined by Co partial moment, and total spin magnetic moment is in conformity with Slater–Pauling rule Mt that gives a simple function of valence electrons number, Zt, formulated as Mt = Zt − 18. The structural, elastic, electronic, magnetic and thermodynamic properties of Co 2 TaGa full-Heusler alloy are investigated using density functional theory-based full-potential linearized augmented plane waves method. Our results present Co 2 TaGa full-Heusler in CuHg 2 Ti-type structure FM phase that is mechanically and dynamically stable at pressure. The negative formation energy of Co 2 TaGa is −1.516 eV that can be synthesized experimentally. The electronic properties of 3 d transition metal-based full-Heusler compound Co 2 TaGa are calculated within Perdew–Burke–Ernzerhof generalized gradient approximation. Co 2 TaGa is predicted to be half-metallic ferrimagnet with an indirect band gap and 100% spin polarization. The calculated total magnetic moment is 2 μ B , which is mainly determined by Co partial moment, and total spin magnetic moment is in conformity with Slater–Pauling rule Mt that gives a simple function of valence electrons number, Zt, formulated as Mt = Zt − 18.
Author	Belkharroubi, F. Zoubir, M. K. Ameri, I. Al-Douri, Y. Boufadi, F. Z. Khorsi, M. Ayad, M. Bidai, K. Ameri, M. Bensaid, D.
Author_xml	– sequence: 1 givenname: M. surname: Ayad fullname: Ayad, M. organization: Laboratory of Physical Chemistry of Advanced Materials, University of Djillali Liabes – sequence: 2 givenname: F. surname: Belkharroubi fullname: Belkharroubi, F. organization: Laboratory of Physical Chemistry of Advanced Materials, University of Djillali Liabes – sequence: 3 givenname: F. Z. surname: Boufadi fullname: Boufadi, F. Z. organization: Laboratory of Physical Chemistry of Advanced Materials, University of Djillali Liabes, Physics Department, Faculty of Science, University of Sidi-Bel-Abbes – sequence: 4 givenname: M. surname: Khorsi fullname: Khorsi, M. organization: Laboratory of Physical Chemistry of Advanced Materials, University of Djillali Liabes – sequence: 5 givenname: M. K. surname: Zoubir fullname: Zoubir, M. K. organization: Laboratory of Physical Chemistry of Advanced Materials, University of Djillali Liabes – sequence: 6 givenname: M. surname: Ameri fullname: Ameri, M. organization: Laboratory of Physical Chemistry of Advanced Materials, University of Djillali Liabes, Physics Department, Faculty of Science, University of Sidi-Bel-Abbes – sequence: 7 givenname: I. surname: Ameri fullname: Ameri, I. organization: Physics Department, Faculty of Science, University of Sidi-Bel-Abbes – sequence: 8 givenname: Y. surname: Al-Douri fullname: Al-Douri, Y. email: yaldouri@yahoo.com organization: University Research Center, Cihan University Sulaimaniya, Nanotechnology and Catalysis Research Center (NANOCAT), University of Malaya, Department of Mechatronics Engineering, Faculty of Engineering and Natural Sciences, Bahcesehir University – sequence: 9 givenname: K. surname: Bidai fullname: Bidai, K. organization: Laboratory of Physical Chemistry of Advanced Materials, University of Djillali Liabes, Department of Biology, Faculty of Science of Nature and Life, University of Mascara – sequence: 10 givenname: D. surname: Bensaid fullname: Bensaid, D. organization: Laboratory of Physical Chemistry of Advanced Materials, University of Djillali Liabes
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Snippet	The structural, elastic, electronic, magnetic and thermodynamic properties of Co 2 TaGa full-Heusler alloy are investigated using density functional... The structural, elastic, electronic, magnetic and thermodynamic properties of Co2TaGa full-Heusler alloy are investigated using density functional theory-based...
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SubjectTerms	Astrophysics and Astroparticles Density functional theory Electronic properties Ferrimagnetism First principles Free energy Heat of formation Heusler alloys Magnetic moments Magnetic properties Mathematical analysis Original Paper Physics Physics and Astronomy Plane waves Polarization (spin alignment) Thermodynamic properties Transition metals
Title	First-principles calculations to investigate magnetic and thermodynamic properties of new multifunctional full-Heusler alloy Co2TaGa
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