相关论文: A scale-bridging modeling approach for anisotropic…
Co-doped ZnO is the prototypical dilute magnetic oxide showing many of the characteristics of ferromagnetism. The microscopic origin of the long range order however remains elusive, since the conventional mechanisms for the magnetic…
Systematic exploration of amorphous ABC heterostructures revealed that nanoscale morphological modifications markedly improved their artificial bulk second-order susceptibility. These amorphous birefringent heterostructures were fabricated…
Solid-solid collapse transition in open framework structures is ubiquitous in nature. The real difficulty in understanding detailed microscopic aspects of such transitions in molecular systems arises from the interplay between different…
We show that ultracold polar diatomic or linear molecules, oriented in an external electric field and mutually coupled by dipole-dipole interactions, can be used to realize the exact Heisenberg XYZ, XXZ and XY models without invoking any…
Lattice Monte Carlo simulations are used to study the phase behavior of self-assembling ordered mesoporous materials formed by an organic template with amphiphilic properties and an inorganic precursor in a model solvent. Three classes of…
Modeling light-matter interaction in hybrid plasmonic materials is vital to their widening relevance from optoelectronics to photocatalysis. Here, we explore photoluminescence from ZnO nanorods (ZNR) embedded with gold nanoparticles (Au…
Certain sequences of peptoid polymers (synthetic analogs of peptides) assemble into bilayer nanosheets via a nonequilibrium assembly pathway of adsorption, compression, and collapse at an air-water interface. As with other large-scale…
Organic/inorganic hybrid systems offer great potential for novel solar cell design combining the tunability of organic chromophore absorption properties with high charge carrier mobilities of inorganic semiconductors. However, often such…
Nonlinear optics is essential for many recent photonic technologies. Here, we introduce a novel multi-scale approach to simulate the nonlinear optical response of molecular nanomaterials combining ab initio quantum-chemical and classical…
We introduce an approximate phase-space technique to simulate the quantum dynamics of interacting bosons. With the future goal of treating Bose-Einstein condensate systems, the method is designed for systems with a natural separation into…
The spin dynamics of the semiclassical Heisenberg model with uniaxial anisotropy, on the layered triangular lattice with antiferromagnetic coupling for both intralayer nearest neighbor interaction and interlayer interaction is studied both…
2D materials offer a large variety of optical properties, from transparency to plasmonic excitation. They can be structured and combined to form heterostructures that expand the realm of possibility to manipulate light interactions at the…
By combining all-electron density-functional theory with many-body perturbation theory, we investigate a prototypical inorganic/organic hybrid system, composed of pyridine molecules that are chemisorbed on the non-polar…
Distribution of a two component electrolyte mixture between the model adsorbent and a bulk aqueous electrolyte solution was studied using the replica Ornstein-Zernike theory and the grand canonical Monte Carlo method. The electrolyte…
Intermolecular interactions are crucial in determining the morphology of solution-processed semiconducting polymer thin films. However, these random interactions often lead to disordered or short-range ordered structures. Achieving…
Active colloids belong to a class of non-equilibrium systems where energy uptake, conversion and dissipation occurs at the level of individual colloidal particles, which can lead to particles self-propelled motion and surprising collective…
The structures of odd-odd $N=Z$ nuclei in the lower \emph{fp} shell have been investigated with a new isospin-nonconserving microscopical interaction. The interaction is derived from a high-precision charge-dependent Bonn nucleon-nucleon…
We present an analytical treatment of a three-dimensional variational model of a system that exhibits a second-order phase transition in the presence of dipolar interactions. Within the framework of Ginzburg-Landau theory, we concentrate on…
We report on the in-plane anisotropy of the electronic response in the spin/charge/orbital ordered phase of a half-doped layered-structure manganite. The optical conductivity spectra for a single domain of Eu$_{1/2}$% Ca$_{3/2}$MnO$_{4}$…
A model for off-resonant microscopic cascading of (hyper)polarizabilities is developed using a self-consistent field approach to study mesoscopic systems of nonlinear polarizable atoms and molecules. We find enhancements in the higher-order…