Exploring ferromagnetic half-metallic nature of Cs2NpBr6 via spin polarized density functional theory

doi:10.1088/1674-1056/ab7da4

中国物理B ›› 2020, Vol. 29 ›› Issue (6): 66102-066102.doi: 10.1088/1674-1056/ab7da4

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇下一篇

Exploring ferromagnetic half-metallic nature of Cs₂NpBr₆ via spin polarized density functional theory

Malak Azmat Ali, G Murtaza, A Laref

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

收稿日期:2020-01-24 修回日期:2020-02-19 出版日期:2020-06-05 发布日期:2020-06-05
通讯作者: Malak Azmat Ali E-mail:azmatupesh@gmail.com
基金资助:
A. Laref was sponsored by the ‘Research Center of Female Scientific and Medical Colleges’, Deanship of Scientific Research, King Saud University.

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

Received:2020-01-24 Revised:2020-02-19 Online:2020-06-05 Published:2020-06-05
Contact: Malak Azmat Ali E-mail:azmatupesh@gmail.com
Supported by:
A. Laref was sponsored by the ‘Research Center of Female Scientific and Medical Colleges’, Deanship of Scientific Research, King Saud University.

摘要/Abstract

摘要： 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 μ_B 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.

关键词: half-metallic, ferromagnetic, magnetic moment, spintronics

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 μ_B 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.

Key words: half-metallic, ferromagnetic, magnetic moment, spintronics

中图分类号: (Semiconductors)

61.82.Fk

71.15.Mb (Density functional theory, local density approximation, gradient and other corrections) 75.30.Et (Exchange and superexchange interactions) 75.50.Gg (Ferrimagnetics)

Malak Azmat Ali, G Murtaza, A Laref. Exploring ferromagnetic half-metallic nature of Cs₂NpBr₆ via spin polarized density functional theory[J]. 中国物理B, 2020, 29(6): 66102-066102.

Malak Azmat Ali, G Murtaza, A Laref. Exploring ferromagnetic half-metallic nature of Cs₂NpBr₆ via spin polarized density functional theory[J]. Chin. Phys. B, 2020, 29(6): 66102-066102.

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Exploring ferromagnetic half-metallic nature of Cs₂NpBr₆ via spin polarized density functional theory

Exploring ferromagnetic half-metallic nature of Cs₂NpBr₆ via spin polarized density functional theory

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