相关论文: A scale-bridging modeling approach for anisotropic…
We demonstrate a hybrid quantum system composed of superconducting resonator photons and magnons hosted by the organic-based ferrimagnet vanadium tetracyanoethylene (V[TCNE]$_x$). Our work is motivated by the challenge of scalably…
We investigate the modeling and simulation of ionic transport and charge conservation in lithium-ion batteries (LIBs) at the microscale. It is a multiphysics problem that involves a wide range of time scales. The associated computational…
A key task in the emerging field of bioelectronics is the transduction between ionic/protonic and electronic signals at high fidelity. This is a considerable challenge since the two carrier types exhibit intrinsically different physics and…
The Hubbard-Holstein model is one of the central models that describe the competition between electron-electron and electron-phonon interactions. In one dimension and at half-filling, the interplay between an electronic spin-density wave…
Phase transitions and the associated symmetry breaking are at the heart of many physical phenomena. Coupled systems with multiple interacting degrees of freedom provide a fertile ground for emergent dynamics that is otherwise inaccessible…
Solvable supersymmetric algebraic model for descriptions of the spherical to gama unstable shape- phase transition in even and odd mass nuclei is proposed. This model is based on dual algebraic structure and Richardson - Gaudin method,…
Organic thermoelectric (TE) materials create a brand new perspective to search for high-efficiency TE materials, due to their small thermal conductivity. The overlap of pz orbitals, commonly existing in organic {\pi}-stacking…
Conformational phases of a semiflexible off-lattice homopolymer model near an attractive substrate are investigated by means of multicanonical computer simulations. In our polymer-substrate model, nonbonded pairs of monomers as well as…
A first-principle multiscale modeling approach is presented, which is derived from the solution of the Ornstein-Zernike equation for the coarse-grained representation of polymer liquids. The approach is analytical, and for this reason is…
We explore the generic long wavelength properties of an active XY model on a substrate, consisting of collection of nearly phase-ordered active XY spins in contact with a diffusing, conserved species, as a representative system of active…
Magnetization processes of the spin-1/2 antiferromagnetic $XXZ$ model in two and three spatial dimensions are studied using quantum Monte Carlo method based on stochastic series expansions. Recently developed operator-loop algorithm enables…
Morphotropic phase boundaries (MPBs) show substantial piezoelectric and dielectric responses, which have practical applications. The predicted existence of MPB in HfO2-ZrO2 solid solution thin film has provided a new way to increase the…
Understanding the contact dynamics of nonspherical particles beyond the microscale is crucial for accurately modeling colloidal and granular systems, where shape anisotropy dictates structural organization and transport properties. In this…
Hy brid composites obtained upon blending conjugated polymers and colloidal inorganic semiconductor nanocrystals are regarded as attractive photo-active materials for optoelectronic applications. Here we demonstrate that tailoring…
The theoretical effects of phase separation on encounter-limited charge carrier recombination in organic semiconductor blends are investigated using kinetic Monte Carlo (KMC) simulations of pump-probe experiments. Using model bulk…
We derive and study a model of square planar, d8 spin crossover materials that treats elastic, magnetic and spin-orbit interactions on an equal footing. For 1D chains density matrix renormalization group calculations show that the…
Possibilities of turning intrinsically n-type oxide semiconductors like ZnO and Zn$_{1-x}$Mg$_x$O into p-type materials are investigated. Motivated by recent experiments on Zn$_{1-x}$Mg$_x$O doped with nitrogen we analyze the electronic…
Coherent nonlinear optical micro-spectroscopy is a frequently used tool in modern material science, as it is sensitive to many different local observables, which comprise, among others, crystal symmetry and vibrational properties. The…
Organic semiconductors are promising materials for cheap, scalable and sustainable electronics, light-emitting diodes and photovoltaics. For organic photovoltaic cells, it is a challenge to find compounds with suitable properties in the…
Realization of spin crossover (SCO) based applications requires studying of spin state switching characteristics of SCO complex molecules at nanostructured environments especially on-surface. Except for a very few cases, the SCO of a…