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Exploring ferromagnetic half-metallic nature of Cs2NpBr6 via spin polarized density functional theory |
| Malak Azmat Ali1, G Murtaza2, A Laref3 |
1 Department of Physics, Government Post Graduate Jahanzeb College Saidu Sharif, Swat 19130, Khyber Pakhtunkhwa, Pakistan;
2 Materials Modeling Laboratory, Department of Physics, Islamia College Peshawar 25120, Khyber Pakhtunkhwa, Pakistan;
3 Department of Physics and Astronomy, College of Sciences, King Saud University, Riyadh, 11451 Kingdom of Saudi Arabia |
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Abstract By employing the spin resolved density functional theory, half-metallic character is investigated in Cs2NpBr6 having a K2PtCl6-type structure. The results precisely predict the half-metallic behavior of Cs2NpBr6. In spin-down state it presents an indirect band gap, while in spin-up channel it turns metallic. The structure optimization confirms the half-metallic nature in ferromagnetic configuration. The calculated magnetic moment is 3 μB toward which the main contributor is the Np atom. Furthermore, all the computed results are compared with the available experimental and theoretical values. According to the present analysis, we recommend Cs2NpBr6 for spintronic applications.
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Received: 24 January 2020
Revised: 19 February 2020
Accepted manuscript online:
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PACS:
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61.82.Fk
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(Semiconductors)
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71.15.Mb
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(Density functional theory, local density approximation, gradient and other corrections)
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75.30.Et
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(Exchange and superexchange interactions)
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75.50.Gg
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(Ferrimagnetics)
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| Fund: A. Laref was sponsored by the ‘Research Center of Female Scientific and Medical Colleges’, Deanship of Scientific Research, King Saud University. |
Corresponding Authors:
Malak Azmat Ali
E-mail: azmatupesh@gmail.com
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Cite this article:
Malak Azmat Ali, G Murtaza, A Laref Exploring ferromagnetic half-metallic nature of Cs2NpBr6 via spin polarized density functional theory 2020 Chin. Phys. B 29 066102
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