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Electrostatic modification of functional materials by electrolytic gating has demonstrated a remarkably wide range of density modulation, a condition crucial for developing novel electronic phases in systems ranging from complex oxides to…
The structures of the liquid surface and the liquid-solid interface of sodium have been characterized with extensive first-principles molecular dynamics simulations. Friedel oscillations in the electronic charge density at the free surface…
Non-equilibrium structure formation and conversion of spinning to translational motion of magnetic colloids driven by an external rotating magnetic field in microchannels is studied by particle-based mesoscale hydrodynamics simulations. For…
Strontium titanate, SrTiO3, a widely used substrate material for electronic oxide thin film devices, has provided many interesting features. In a combination with a similar oxide material, LaAlO3, it has recently received great interest. It…
We report molecular dynamics simulation studies addressing the effects of pore connectivity on the dynamics of two representative fluids CO$_2$ and ethane in silicalite by systematically varying the degree of pore connectivity through…
Using molecular dynamics simulation, we investigate transport properties of a classical two-dimensional electron system confined in a microchannel with a narrow constriction. As a function of the confinement strength of the constriction,…
Atoms at liquid metal surfaces are known to form layers parallel to the surface. We analyze the two-dimensional arrangement of atoms within such layers at the surface of liquid sodium, using ab initio molecular dynamics (MD) simulations…
The electronic properties of single- and multi-cation transparent conducting oxides (TCOs) are investigated using first-principles density functional approach. A detailed comparison of the electronic band structure of stoichiometric and…
Hybrid ionic-electronic conductors have the potential to generate memory effects and neuronal behavior. The functionality of these mixed materials depends on ion motion through thin polarizable channels. Here, we explore different…
The transport behavior of a system of gravitationally driven colloidal particles is investigated. The particle interactions are determined by the superparamagnetic behavior of the particles. They can thus be arranged in a crystalline order…
The tunneling conductances of a quantum point contact and a magnetized atom adsorbed on an insulating layer above a metallic substrate are obtained by considering the coherent transport of the entangled and nonentangled Kondo singlets, and…
Oxide Li-conducting solid-state electrolytes (SSEs) offer excellent chemical and thermal stability but typically exhibit lower ionic conductivity than sulfides and chlorides. This motivates the search for new oxide materials with enhanced…
Branching ratios for fragmentation channels of important meta- and unstable species are essential for a molecular-level characterization of atmospheric chemistry. Here, the molecular product channels for the decomposition dynamics of the…
Ion channels are protein structures that facilitate the selective passage of ions across the membrane cells of living organisms. They are known for their high conductance and high selectivity. The precise mechanism between these two…
Using orbital angular momentum (OAM) currents in nanoelectronics, for example, for magnetization manipulation via spin-orbit torque (SOT), represents a growing field known as "spin-orbitronics". Here, using the density functional theory…
We have performed ab-initio lattice dynamics and molecular dynamics studies of Li2X (X=O, S and Se) to understand the ionic conduction in these compounds. The inelastic neutron scattering measurements on Li2O have been performed across its…
In 2012, we discovered superconductivity in Bi4O4S3 and LaO1-xFxBiS2, whose crystal structures are composed of alternate stacks of a BiS2-type conduction layer and a blocking layer. Since the discovery, many related superconductors and…
Transport of fluids and particles at the microscale is an important theme both in fundamental and applied science. One of the most successful approaches is to use an electric field, which requires the system to carry or induce electric…
Strong electron correlations have long been recognized as driving the emergence of novel phases of matter. A well recognized example is high-temperature superconductivity which cannot be understood in terms of the standard weak-coupling…
Polymer electrolytes are intensely investigated for use as solid electrolytes in next generation lithium-ion and lithium-metal batteries. However, little is known about the structural and dynamical properties of polymer electrolytes close…