Materials Literature
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at the TB to nematic transition is accurately described by a coarse-grained free energy density, which is based on a Landau-deGennes expansion in terms of a heli-polar order parameter that characterizes the TB state and is linearly coupled to bend distortion of the director.
(X = molecular anion). Like the well-known octahedral tilts of conventional perovskites, shifts also preserve the octahedral coordination geometry of the B-site cation in molecular perovskites, and so are predisposed to influencing the low-energy dynamics and displacive phase transitions of these topical systems. We p…
By using first-principles methods based on density functional theory we revisited the zero-temperature phase diagram of stoichiometric SrCoO <sub>3</sub> , a ferromagnetic metallic perovskite that undergoes significant structural, electronic, and magnetic changes as its content of oxygen is decreased.
Bismuth-doped luminescent materials have gained significant attention in recent years owing to their huge potential for applications in telecommunications, biomedicine, and displays.
The grain boundary (GB) energy is a quantity of fundamental importance for understanding several key properties of graphene.
The thermoelectric behavior of the Dirac semimetal Cd <sub>3</sub> As <sub>2</sub> can be much improved by electron or hole doping, especially the latter. The optimum <italic>ZT</italic> is found to be about 0.5, much larger than that (0.15) obtained in pristine Cd <sub>3</sub> As <sub>2</sub> in experiments.
Density functional calculations are performed to study the band structures of Bi2Te3-related binary (Bi2Te3, Sb2Te3, Bi2Se3, and Sb2Se3) and Sb/Se-doped ternary compounds [(Bi1−x Sb x )2Te3 and Bi2(Te1−y Se y )3]. The band gap was found to be increased by Sb doping and to be monotonically increased by Se doping. In te…
. The functionalization is technologically trivial, air-stable, fully reversible and reproducible, and opens the door to the combination of 2D-materials with molecular dyes for the development of high performance photodetectors.
In this work, we provide a detailed analysis of phosphorene's performance as an n-type and p-type active material. This study is based on first principles calculations of the phosphorene electronic structure, and the resulting electron and hole scattering rates and lifetimes. Emphasis is put on extreme regimes commonl…
We propose an innovative, easy-to-implement approach to synthesize aligned large-area single-crystalline graphene flakes by chemical vapor deposition on copper foil. This method doubly takes advantage of residual oxygen present in the gas phase. First, by slightly oxidizing the copper surface, we induce grain boundary…
The results of dc and ac magnetization, heat capacity, (57)Fe Mössbauer spectroscopy, dielectric, pyroelectric current and isothermal magneto-capacitance measurements of a recently reported lithium-rich layered oxide, Li3FeRuO5, related to LiCoO2-type (rhombohedral, space group R3[combining macron]m), are presented. T…
A bottom-up chemical vapor deposition (CVD) process for the growth of graphene nanomesh films is demonstrated. The process relies on silicon nanospheres to block nucleation sites for graphene CVD on copper substrates. These spheres are formed in a self-organized way through silicon diffusion through a 5 μm copper laye…
We describe the structural and electronic properties of graphene doped with substitutional impurities of 4d and 5d transition metals. The adsorption energies and distances for 4d and 5d metals in graphene show similar trends for the later groups in the periodic table, which are also well-known characteristics of 3d el…
Fluid dynamics emerging as a promising scalable and efficient way for graphene production is highlighted, with the emphasis set on vortex fluidic devices and pressure- and mixer-driven fluid dynamics and the perspectives on the open key issues.
The geometric and electronic properties of Bi-adsorbed monolayer graphene, enriched by the strong effect of a substrate, are investigated by first-principles calculations. The six-layered substrate, corrugated buffer layer, and slightly deformed monolayer graphene are all simulated. Adatom arrangements are thoroughly…
In order to understand the relation of strain and material properties, both a microscopic model connecting a given strain to the displacement of atoms, and a macroscopic model relating applied stress to induced strain, are required. Starting from a valence-force model for black phosphorous [Kaneta et al., Solid State…
Superconductivity is observed with critical temperature Tc = 2.0 K in self-flux-grown single crystals of CaBi2. This material adopts the ZrSi2 structure type with lattice parameters a = 4.696(1) Å, b = 17.081(2) Å and c = 4.611(1) Å. The crystals of CaBi2 were studied by means of magnetic susceptibility, specific heat…
We report the revised crystal structure, static and dynamic magnetic properties of quasi-two dimensional honeycomb-lattice silver delafossite Ag3Co2SbO6. The magnetic susceptibility and specific heat data are consistent with the onset of antiferromagnetic long range order at low temperatures with Néel temperature TN ∼…
A new kind of three-dimensional carbon allotrope, termed carbon honeycomb (CHC), has recently been synthesized [PRL 116, 055501 (2016)]. Based on the experimental results, a family of graphene networks has been constructed, and their electronic and phonon properties are studied by various theoretical approaches. All n…
We present a simple, scalable synthesis route for producing exchange coupled soft/hard magnetic composite powder that outperforms pure soft and hard phase constituents.