相关论文: Structures of group-15 elemental solids from an ef…
When a vacancy is created in an inner-valence orbital of a dimer of atoms or molecules, the resulting species can undergo interatomic/intermolecular Coulombic decay (ICD): the hole is filled through a relaxation process that leads to a…
Bare silicon dimers on hydrogen-terminated Si(100) have two dangling bonds. These are atomically localized regions of high state density near to and within the bulk silicon band gap. We studied bare silicon dimers as monomeric units.…
The internal structure of a composite fermion is investigated for a two dimensional parabolic quantum dot containing three electrons. A Yukawa screened Coulomb interaction is assumed, which allows us to discuss the evolution of the…
Accurate and predictive computations of the quantum-mechanical behavior of many interacting electrons in realistic atomic environments are critical for the theoretical design of materials with desired properties, and require solving the…
The downscaling of silicon-based structures and proto-devices has now reached the single atom scale, representing an important milestone for the development of a silicon-based quantum computer. One especially notable platform for atomic…
Topology and interactions are foundational concepts in the modern understanding of quantum matter. Their nexus yields three significant research directions: competition between distinct interactions, as in the multiple intertwined phases,…
The article considers the simulation of the formation of a multilayer nanocomposite, the combination of elements of which gives rise to the effect of a spin valve. The relevance and importance of the effects in the field of spintronics and…
The interaction between metal atoms and nucleobases has been a topic of high interest due to the wide scientific and technological implications. Combining density functional theory simulations with a literature overview, we achieved an…
The quasi-harmonic model proposes that a crystal can be modeled as atoms connected by springs. We demonstrate how this viewpoint can be misleading: a simple application of Gauss' law shows that the ion-ion potential for a cubic Coulomb…
The ABC-stacked N-layer-graphene family of two-dimensional electron systems is described at low energies by two remarkably flat bands with Bloch states that have strongly momentum-dependent phase differences between carbon pi-orbital…
Simple cubic structure with one atom in the unit cell found in compressed calcium is contrintuitive with regards to traditional view on tendency of transition to densely packed structures on the increase of pressure. To understand this…
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 investigate the rich quantum phase diagram of Wegner's theory of discrete Ising gauge fields interacting with $U(1)$ symmetric single-component fermion matter hopping on a two-dimensional square lattice. In particular limits the model…
We use recent theoretical advances to develop a new functional form for interatomic forces in bulk silicon. The theoretical results underlying the model include a novel analysis of elastic properties for the diamond and graphitic structures…
Fundamental solitons pinned to the interface between three semi-infinite one-dimensional nonlinear dynamical chains, coupled at a single site, are investigated. The light propagation in the respective system with the self-attractive on-site…
We consider a set of identical mobile point-like charges (counter-ions) confined to a domain with curved hard walls carrying a uniform fixed surface charge density, the system as a whole being electroneutral. Three domain geometries are…
We provide a comprehensive picture of the jamming phase diagram by connecting the athermal, granular ensemble of jammed states and the equilibrium fluid through the inherent structure paradigm for a system hard discs confined to a narrow…
We study stability of multiple conducting edge states in a topological insulator against all multi-particle perturbations allowed by the time-reversal symmetry. We model a system as a multi-channel Luttinger liquid, where the number of…
Silicon represents a common intrinsic impurity in graphene, commonly bonding to either three or four carbon neighbors respectively in a single or double carbon vacancy. We investigate the effect of the latter defect (Si-C$_4$) on the…
Motivated by the idea that intrinsically disordered proteins (IDPs) condense into liquid-like droplets within cells, we carry out Monte Carlo simulations of a polymer lattice model to study the relationship between charge patterning and…