Room temperature ferromagnetism in Mn-doped silicon carbide from first-principles calculations

The magnetic properties of the C doped and C-Fe codoped TiO2films fabricated by sol-gel and spin coating have been investigated combining experiments and first-principles calculations. All the samples exhibit the anatase crystal phase and the room temperature ferromagnetism. The values of the saturation magnetizations are in the order of Fe-C codoped TiO2> Fe-C codoped TiO2(annealed in O2) > C doped TiO2> C doped TiO2(annealed in O2). The calculated net moment values are in the order of Fe-C codoped TiO2> C doped TiO2with oxygen vacancies existing, in accord with the experimental results. The hybridization of Fe 3d, C 2p,and O 2p(nearest to the Fe defect) led to the spin split of Fe 3d, C 2p,and O 2pwhich contributed to the ferromagnetism.

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Room-temperature ferromagnetism in Ni(ii)-chromia based core–shell nanoparticles: experiment and first principles calculations

Physical Chemistry Chemical Physics ◽

10.1039/c7cp08597d ◽

2018 ◽

Vol 20 (15) ◽

pp. 10396-10406 ◽

Cited By ~ 2

Author(s):

M. D. Hossain ◽

R. A. Mayanovic ◽

S. Dey ◽

R. Sakidja ◽

M. Benamara

Keyword(s):

First Principles ◽

Room Temperature ◽

Room Temperature Ferromagnetism ◽

Core Shell ◽

First Principles Calculations ◽

Shell Nanoparticles ◽

Core Shell Nanoparticles

We have synthesized bimagnetic core–shell nanoparticles containing a first-of-its-kind Ni(ii)-chromia nanophase shell and a well-defined, epitaxial core–shell interface.

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Magnetic order and critical temperature of substitutionally doped transition metal dichalcogenide monolayers

npj 2D Materials and Applications ◽

10.1038/s41699-021-00233-0 ◽

2021 ◽

Vol 5 (1) ◽

Author(s):

Sabyasachi Tiwari ◽

Maarten L. Van de Put ◽

Bart Sorée ◽

William G. Vandenberghe

Keyword(s):

Transition Metal ◽

First Principles ◽

Room Temperature ◽

Magnetic Order ◽

Transition Metal Dichalcogenide ◽

First Principles Calculations ◽

Out Of Plane ◽

Atomic Substitution ◽

Mn Doped ◽

Ordered State

AbstractUsing first-principles calculations, we investigate the magnetic order in two-dimensional (2D) transition-metal-dichalcogenide (TMD) monolayers: MoS2, MoSe2, MoTe2, WSe2, and WS2 substitutionally doped with period four transition-metals (Ti, V, Cr, Mn, Fe, Co, Ni). We uncover five distinct magnetically ordered states among the 35 distinct TMD-dopant pairs: the non-magnetic (NM), the ferromagnetic with out-of-plane spin polarization (Z FM), the out-of-plane polarized clustered FMs (clustered Z FM), the in-plane polarized FMs (X–Y FM), and the anti-ferromagnetic (AFM) state. Ni and Ti dopants result in an NM state for all considered TMDs, while Cr dopants result in an anti-ferromagnetically ordered state for all the TMDs. Most remarkably, we find that Fe, Mn, Co, and V result in an FM ordered state for all the TMDs, except for MoTe2. Finally, we show that V-doped MoSe2 and WSe2, and Mn-doped MoS2, are the most suitable candidates for realizing a room-temperature FM at a 16–18% atomic substitution.

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