Related papers: Intercalation kinetics in multiphase layered mater…
Usually complex charge ordering phenomena arise due to competing interactions. We have studied how such ordered patterns emerge from the frustration of a long-ranged interaction on a lattice. Using the lattice gas model on a square lattice…
A novel approach is presented to efficiently include transport effects in thin active material coating layers of all-solid-state batteries using a dimensionally reduced formulation embedded into a three-dimensionally resolved coupled…
The absence of an energy gap separating valence and conduction bands makes the low-energy electronic properties of graphene and its multi-layers sensitive to electron-electron interactions. In bilayers, for instance, interactions are…
Exact analyses are given for two three-dimensional lattice systems: A system of close-packed dimers placed in layers of honeycomb lattices and a layered triangular-lattice interacting domain wall model, both with nontrivial interlayer…
Dynamics of ionic-to-neutral and neutral-to-ionic phase transitions induced by intrachain charge-transfer photoexcitations are studied in a quasi-one-dimensional extended Hubbard model with alternating potentials and an electron-lattice…
The interplay between different types of disorder and electron-electron interactions in graphene planes is studied by means of Renormalization Group techniques. The low temperature properties of the system are determined by fixed points…
We use first-principles calculation within the density functional theory (DFT) to explore the electronic properties on stage-1 Li- and Li+-graphite-intercalation compounds (GIC) for different concentrations, LiCx/Li+Cx with x= 6,12,18,24,32…
We study numerically and analytically the instabilities associated with phase separation in a solid layer on which an external material ux is imposed. The first instability is localized within a boundary layer at the exposed free surface by…
We investigate the influence of the carrier density and other parameters on the interlayer exchange in magnetic thin film systems. The system consists of ferromagnetic and non-magnetic layers where the carriers are allowed to move from…
Energy efficient, safe and reliable Li-ion batteries (LIBs) are required for a wide range of applications. Charging capabilities of thick electrodes still holding their stored high-energy is a most desirable characteristic in future…
We present a systematic approach to modeling the electrical and structural properties of charge-mismatched superlattices from first principles. Our strategy is based on bulk calculations of the parent compounds, which we perform as a…
We introduce a multi-species lattice gas model for motor protein driven collective cargo transport on cellular filaments. We use this model to describe and analyze the collective motion of interacting vesicle cargoes being carried by…
We extend the chemical-potential-based free-energy lattice Boltzmann (LB) model of Li et al. [Phys. Rev. E 103, 013304 (2021)] by integrating generalized equilibria, originally formulated for the color-gradient LB model using sixth-order…
We have used first-principles methods to investigate how metal atoms dispersed in the interlayer space of graphitic materials affect their hydrogen-binding properties. We have considered ideal stage-one metal-intercalated graphites of…
We investigate the structural and electronic properties of Li-intercalated monolayer graphene on SiC(0001) using combined angle-resolved photoemission spectroscopy and first-principles density functional theory. Li intercalates at room…
Theory predicts that double layer systems realize "two-component composite fermions," which are formed when electrons capture both intra- and inter-layer vortices, to produce a wide variety of new strongly correlated liquid and crystal…
Magnesium intercalated 'quasi-freestanding' bilayer graphene on 6H-SiC(0001) (Mg-QFSBLG) has many favorable properties (e.g., highly n-type doped, relatively stable in ambient conditions). However, intercalation of Mg underneath monolayer…
Non-equilibrium defects often dictate macroscopic functional properties of materials. In intercalation hosts, widely used in rechargeable batteries, high-dimensional defects largely define reversibility and kinetics1,2,3,4. However,…
The penetrations of lithium-ion batteries in transport, energy and communication systems are increasing rapidly. A meticulous model applicable for precise in-situ monitoring and convenient online controlling is in sought to bridge the gap…
When two-dimensional van der Waals materials are stacked to build heterostructures, moir\'e patterns emerge from twisted interfaces or from mismatch in lattice constant of individual layers. Relaxation of the atomic positions is a direct,…