Related papers: A scale-bridging modeling approach for anisotropic…
Anisotropic magnetic colloids with permanent dipole moments exhibit rich field-responsive behavior arising from the interplay between particle geometry, dipolar interactions, and external driving. Modeling these systems remains challenging…
We introduce a shell-model theory that combines traditional spherical states, which yield a diagonal representation of the usual single-particle interaction, with collective configurations that track deformations, and test the validity of…
We present a theoretical approach to determine the electronic properties of nanoscale systems exhibiting strong electron-electron and electron-phonon interactions and coupled to metallic electrodes. This approach is based on an…
We investigate the applicability of the coupled multipole model and its modification in the framework of the zero-order Born approximation for modeling of light focusing by finite-size nanostructures of silicon nanospheres, supporting…
In the present paper, we study spin-${1 \over 2}$ antiferromagnetic (AF) Heisenberg model on layered anisotropic triangular lattice and obtain its phase structure. We use the Schwinger bosons for representing spin operators and also…
This paper reports the application of zinc oxide (ZnO) in the pressure sensors that can be integrated with a microelectromechanical system (MEMS). ZnO is one of the materials that has received a great deal of attention due to its unique…
Density functional theory (DFT) calculations are carried out to study the structure and electronic structure of amorphous zinc oxide (a-ZnO). The models were prepared by the "melt-quench" method. The models are chemically ordered with some…
We explore phase behaviour of a binary colloidal system under external spatially periodic modulation. We perform Monte Carlo simulation on a binary mixture of big and small repulsive Lennard-Jones particles with diameter ratio 1:2. We…
The study of ion transport in electrochemically active materials for energy storage systems requires simulations on quantum- atomistic- and mesoscales. The methods accessing these scales not only have to be effective but also well…
Simulating strongly correlated systems with incommensurate order poses significant challenges for traditional finite-size-based approaches. Confining such a phase to a finite-size geometry can induce spurious frustration, with spin spirals…
Tailoring the performance of next-generation high entropy materials requires a deep understanding of the competition between entropy-driven random solid solution and enthalpy-driven chemical ordering. Investigating such order and disorder…
The current carried by a material subject to an electric field is microscopically inhomogeneous and can be modelled using scattering theory, in which electrons undergo collisions with the microscopic objects they encounter. We herein…
We performed resonant and nonresonant x-ray diffraction studies of a Nd0.5Sr0.5MnO3 thin film that exhibits a clear first-order transition. Lattice parameters vary drastically at the metal-insulator transition at 170K (=T_MI), and…
The plasmon resonances (modes) of a metal nanostructure can be defined as a dipole, a quadrupole, or high-order modes depending on the surface charge distribution induced by the incident field. In a non-symmetrical environment or clusters,…
Metal-organic interfaces determine critical processes in organic electronic devices. The frontier molecular orbitals (highest occupied and lowest unoccupied molecular orbital, HOMO and LUMO) are crucial in determining charge-injection and…
We solve the Sp(N) Heisenberg and SU(N) Hubbard-Heisenberg models on the anisotropic triangular lattice in the large-N limit. These two models may describe respectively the magnetic and electronic properties of the family of layered organic…
In this work electronic structures and optical properties of organic-inorganic exciton and polaritons in two-dimensional heterostructures combining both organic and semiconductor materials are studied. In those systems, Wannier-Frenkel…
Competing magnetically ordered structures in polymerized orthorhombic A1C60 are studied. A mean-field theory for the equilibrium phases is developed using an Ising model and a classical Heisenberg model to describe the competition between…
We present a first-principles-based multiscale simulation framework for quantitative predictions of the high-energy part of the Ultraviolet Photoelectron Spectroscopy (UPS) spectra of amorphous molecular solids. The approach combines a…
Physics-based, atom-centered machine learning (ML) representations have been instrumental to the effective integration of ML within the atomistic simulation community. Many of these representations build off the idea of atoms as having…