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    An \textit{ab initio} study of magnetic structure transitions of FePS3_3 under high pressure

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    Recent experimental work shows that FePS3_3 undergoes phase transitions from C2/mC2/m (β107\beta\sim107^{\circ}) to C2/mC2/m (β90\beta\sim90^{\circ}) at 66 GPa and then to metallic P3ˉ1mP\bar{3}1m at 1414 GPa, with the magnetic ordering wave vector turning from k=(0112)k=(01\frac{1}{2}) to k=(010)k=(010) at 22 GPa and to short-range magnetic order accompanying the insulator-metal transition. By preserving the magnetic point groups in ab initioab \ initio calculations we report the following: (1) We successfully reproduce the first magnetic structure transition at 1.21.2 GPa and briefly discuss the influence of the Hubbard U parameter on this transition. This isostructural transition causes a change of the Brillouin zone from base-centered monoclinic to primitive monoclinic, and an indrect band gap to direct band gap transition. (2) There is a rotation of the Fe-S octahedron about 0.50.5^\circ through the [001][001] axis before the neighboring layers shift. (3) The shift between neighboring layers is predicted to occur at 10.010.0 GPa and reverses the energy order between dx2y2d_{x^2-y^2} and dxyd_{xy}. (4) A sudden decrease of Fe-S bond length to 2.202.20 \AA \ accompanies the vanishing of magnetic moment in the insulator-metal transition. Our work shows the importance of symmetries of magnetic structures in pressure-induced phase transition of magnetic systems

    From kinetic-structure analysis to engineering crystalline fiber networks in soft materials

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    10.1039/c2cp43747cPhysical Chemistry Chemical Physics1593313-3319PPCP

    Planar carbon nanotube-graphene hybrid films for high-performance broadband photodetectors

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    Graphene has emerged as a promising material for photonic applications fuelled by its superior electronic and optical properties. However, the photoresponsivity is limited by the low absorption cross section and ultrafast recombination rates of photoexcited carriers. Here we demonstrate a photoconductive gain of \sim 105^5 electrons per photon in a carbon nanotube-graphene one dimensional-two dimensional hybrid due to efficient photocarriers generation and transport within the nanostructure. A broadband photodetector (covering 400 nm to 1550 nm) based on such hybrid films is fabricated with a high photoresponsivity of more than 100 AW1^{-1} and a fast response time of approximately 100 {\mu}s. The combination of ultra-broad bandwidth, high responsivities and fast operating speeds affords new opportunities for facile and scalable fabrication of all-carbon optoelectronic devices.Comment: 21 pages, 3 figure
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