First-principles calculations to investigate role of 4d electrons spin (Mo/Tc) in half metallic ferromagnetism, and thermoelectric characteristics of Rb2(Tc, Mo)X6 (X =Cl, Br)

Mahmood, Q.

doi:10.1016/j.ceramint.2023.05.042

Cited by 12 publications

(4 citation statements)

References 62 publications

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“… 39 Using DFT calculations, spin dependent DPs Rb 2 (Tc,Mo)X 6 (X = Cl, Br) are investigated for spintronic applications due to the role of Mo/Tc atom 4d electrons and show all DPs ferromagnetic characteristics. 40 Mustafa et al , 41 systematically explored the ferromagnetic characteristics in DPs Rb 2 (Os/Ir)Cl/Br 6 using density functional theory. Their analysis of the computations shows that electron spin causes ferromagnetism to be induced by crystal field energy.…”

Section: Introductionmentioning

confidence: 99%

Physical properties of vacancy-ordered double perovskites K₂TcZ₆ (Z = Cl, Br) for spintronics applications: DFT calculations

Alburaih,

Nazir,

Noor

et al. 2024

RSC Adv.

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Section: Introductionmentioning

confidence: 99%

Physical properties of vacancy-ordered double perovskites K₂TcZ₆ (Z = Cl, Br) for spintronics applications: DFT calculations

Alburaih,

Nazir,

Noor

et al. 2024

RSC Adv.

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“…The first problem has been partially solved because recent research has significantly contributed to tenable solutions for the Curie temperature issue. The clustering problem, the second problem, is still a research focus, though [6,7]. Understanding the materials' quantum nature and room-temperature magnetic properties is crucial to test the materials' appropriateness for spintronic applications [8,9].…”

Section: Introductionmentioning

confidence: 99%

Control of spin on ferromagnetism and thermoelectric properties of Sr(V/Cr)₂S₄; emergent spintronic aspirant

Nazir,

Mahmood,

Zelai

et al. 2024

Phys. Scr.

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Strontium-based spinel chalcogenides show great potential in energy harvesting and spintronics applications. This study extensively examines the electronic, ferromagnetic, and thermoelectric characteristics of SrZ2S4 (Z = V, Cr) spinels. Stability of the cubic phase in a ferromagnetic state is confirmed through formation energy and the energy released upon optimization. Spin polarization and Curie temperature were assessed using density of states (DOSs) analysis and the Heisenberg model, respectively. The investigation of ferromagnetism encompassed exchange energies, the double exchange mechanism, exchange constants, and hybridization processes. The observed reduction in magnetic moment for V/Cr and its redistribution to nonmagnetic (Sr, S) sites suggest that ferromagnetism stems from electron exchange, not from clustering of V/Cr atoms. Furthermore, the study delves into thermoelectric properties, including electrical and thermal conductivities, the Seebeck coefficient (S), and power factor, highlighting their significance for energy applications. The findings reveal ultralow thermal conductivity values, which minimize thermal effects on electron spin, thereby enhancing device longevity. Collectively, these insights underscore the critical role of electron exchange in ferromagnetism and its implications for energy device performance.

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“…Furthermore, attention is focused on ferromagnetic of these materials due to their potential applications. Rb 2 (Tc,Mo)X 6 (X = Cl, Br) double perovskites were explored and found to be of ferromagnetic characteristic [32]. Another theoretical investigation on Rb 2 (Os/Ir)Cl/Br 6 double perovskites highlighted the influence of electron spin in the induction of ferromagnetism by crystal field energy [33].…”

Section: Introductionmentioning

confidence: 99%

Effect of the spin-orbit coupling and Hubbard corrections in predicting the electronic and magnetic properties of vacancy-ordered double perovskites A₂WCl₆ (A = Rb and Cs)

Touati,

Zemouli,

Akil

et al. 2024

Phys. Scr.

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The structural, elastic, electronic, and magnetic properties of the vacancy ordered double perovskite compounds A2WCl6 (A = Rb, Cs) have been investigated within the full-potential linearized augmented plane waves (FP-LAPW) method. The structural properties in the cubic phase were examined and are consistent with the available experimental results. The materials are more stable in the ferromagnetic phase. The mechanical, dynamical and the thermodynamical stability have also been verified. The electronic and magnetic properties were first calculated by GGA-WC approximation, the studied materials are found to be half-metallic. Including Hubbard correction (U), the W-d states move towards higher energy enlarging the band gap in the spin-down channel. The spin–orbit coupling (SOC) was added to GGA-WC+U which reveal that these compounds behave as semiconductors in both spin channels. The density of states showed that the valence band is mainly characterized by the W-d together with Cl-p states while the conduction band is dominated by W-d and (Cs/Rb)-d states. The calculated properties present semiconducting ferromagnetic nature that is considered as necessary factor in spintronics applications.

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First-principles calculations to investigate role of 4d electrons spin (Mo/Tc) in half metallic ferromagnetism, and thermoelectric characteristics of Rb2(Tc, Mo)X6 (X =Cl, Br)

Cited by 12 publications

References 62 publications

Physical properties of vacancy-ordered double perovskites K₂TcZ₆ (Z = Cl, Br) for spintronics applications: DFT calculations

Physical properties of vacancy-ordered double perovskites K₂TcZ₆ (Z = Cl, Br) for spintronics applications: DFT calculations

Control of spin on ferromagnetism and thermoelectric properties of Sr(V/Cr)₂S₄; emergent spintronic aspirant

Effect of the spin-orbit coupling and Hubbard corrections in predicting the electronic and magnetic properties of vacancy-ordered double perovskites A₂WCl₆ (A = Rb and Cs)

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First-principles calculations to investigate role of 4d electrons spin (Mo/Tc) in half metallic ferromagnetism, and thermoelectric characteristics of Rb2(Tc, Mo)X6 (X =Cl, Br)

Cited by 12 publications

References 62 publications

Physical properties of vacancy-ordered double perovskites K2TcZ6 (Z = Cl, Br) for spintronics applications: DFT calculations

Physical properties of vacancy-ordered double perovskites K2TcZ6 (Z = Cl, Br) for spintronics applications: DFT calculations

Control of spin on ferromagnetism and thermoelectric properties of Sr(V/Cr)2S4; emergent spintronic aspirant

Effect of the spin-orbit coupling and Hubbard corrections in predicting the electronic and magnetic properties of vacancy-ordered double perovskites A2WCl6 (A = Rb and Cs)

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Physical properties of vacancy-ordered double perovskites K₂TcZ₆ (Z = Cl, Br) for spintronics applications: DFT calculations

Physical properties of vacancy-ordered double perovskites K₂TcZ₆ (Z = Cl, Br) for spintronics applications: DFT calculations

Control of spin on ferromagnetism and thermoelectric properties of Sr(V/Cr)₂S₄; emergent spintronic aspirant

Effect of the spin-orbit coupling and Hubbard corrections in predicting the electronic and magnetic properties of vacancy-ordered double perovskites A₂WCl₆ (A = Rb and Cs)