相关论文: Crystal structure and collective oxygen transport …
Traditional approaches to identify ion-transport pathways often presume equal probability of occupying all hopping sites and focus entirely on finding the lowest migration barrier channels between them. Although this strategy has been…
Electronic and thermoelectric transport in zigzag monolayer WSe$_2$ nanoribbons are studied under monochromatic irradiation. The electronic structure is described within a six-orbital tight-binding framework constructed from the relevant…
Interacting many-particle systems can self-organize into a rich variety of crystalline structures. While symmetry provides a powerful framework for predicting whether transitions between crystal states are continuous or discontinuous,…
Crystal structures play a vital role in determining materials properties. In Li-ion cathodes, the crystal structure defines the dimensionality and connectivity of interstitial sites, thus determining Li-ion diffusion kinetics. While a…
Solid-solid phase transitions are ubiquitous in nature, but the kinetic pathway of anisotropic particle systems remains elusive, where the coupling between translational and rotational motions plays a critical role in various kinetic…
Anharmonic guest atom oscillation has direct connection to the thermal transport and thermo- electric behavior of type-I Ba8Ga16Sn30 clathrates. This behavior can be observed through several physical properties, with for example the heat…
We have used the XAFS (x-ray-absorption fine structure) technique to investigate the local structure about the Cu, Ba, and Tl atoms in orthorhombic Tl-2201 with a superconducting transition temperature T$_c$=60 K. Our results clearly show…
The temperature-dependent phonons are a generalization of interatomic force constants varying in T, which as found widespread use in computing the thermal transport of materials. A formal justification for using this combination to access…
We use first-principles scattering calculations based upon wave-function matching and implemented with a tight-binding MTO basis to evaluate the orbital Hall conductivity $\sigma_{\rm oH}$ for Ti, V, Cr, Cu and Pt metals with…
Rietveld profiles, Moessbauer spectra and x-ray absorption fine structure (XAFS) were analyzed through the structural phase transition at Ts = 355 K in HoBaCo4O7. Excess of the oxygen content over O7 was avoided via annealing the samples in…
Semiconducting transition metal dichalcogenides (TMDs) have emerged as materials that can be used to realize two-dimensional (2D) crystals possessing rather unique transport and optical properties. Most research has so far focused on sulfur…
A high temperature electrochemical oxidation process has been used to produce large single crystals of $La_2CuO_{4 + \delta}$ suitable for neutron scattering experiments. Below room temperature the oxygen-rich phases have structural…
Turbulent transport is a decisive factor in determining the pedestal structure of H-modes. Here, we present the first comprehensive characterization of gyrokinetic turbulent transport in a JET hybrid H-mode pedestal. Local, linear…
The structure and transport properties of SiO2-Al2O3 melts containing 13 mol% and 47 mol% Al2O3 are investigated by means of large scale molecular dynamics computer simulations. The interactions between the atoms are modelled by a pair…
Two new transition-metal tellurium oxy-chlorides of the general formula Ni_5(TeO_3)_4X_2 (X=Cl, Br) have been isolated during the investigation of the ternary phase diagram NiO-NiCl2-TeO2. They crystallize in the monoclinic system, space…
Heat conduction in a random packing of hard spheres is studied by nonequilibrium molecular dynamics simulation. We find a hard-sphere random packing shows higher thermal conductivity than a crystalline packing with same packing fraction.…
A pseudo honeycomb system Li2RuO3 exhibits a second-order-like transition at temperature T=Tc=540 K to a low-T nonmagnetic phase with a significant lattice distortion forming Ru-Ru pairs. For this system, we have calculated the band…
A strong increase of the thermal conductivity is observed at the phase transition (Tc =18.2 K) in Cu2Te2O5Cl2 single crystal. This behavior is compared with that of spin- Peierls system NaV2O5, where similar experimental observation has…
The crystal structure of Na0.5CoO2, determined by powder neutron diffraction, is reported. The structure consists of layers of edge-shared CoO6 octahedra in a triangular lattice, with Na ions occupying ordered positions in the interleaving…
In this work, we investigate numerically the transport properties of a 2D complex plasma crystal using diffusion of coplanar dust lattice waves. In the limit where the Hamiltonian interactions can be decoupled from the non-Hamiltonian…