相关论文: Transferability of force fields for 2D silicon (si…

Most binary superlattices created using DNA functionalization or other approaches rely on particle size differences to achieve compositional order and structural diversity. Here we study two-dimensional (2D) assembly of DNA-functionalized…

Based on random phase approximation (RPA), we numerically calculate dynamical structure factors of a balanced two-dimensional (2D) Fermi superfluid, and discuss their energy, momentum and interaction strength dependence in the 2D BEC-BCS…

The discovery of two-dimensional (2D) magnetism within atomically thin structures derived from layered crystals has opened up a new realm for exploring magnetic heterostructures. This emerging field provides a foundational platform for…

Mixed-dimensional heterostructures composed of two-dimensional (2D) and three-dimensional (3D) materials are undisputed next-generation materials for engineered devices due to their changeable properties. The present work computationally…

Some meta-stable polymorphs of bismuth monolayer (bismuthene) can host topologically nontrivial phases. However, it remains unclear if these polymorphs can become stable through interaction with a substrate, whether their topological…

HfSe2 and ZrSe2 are newly discovered two-dimensional (2D) semiconducting transition metal dichalcogenides (TMDs) with promising properties for future nanoelectronics and optoelectronics. We theoretically revealed the electronic and optical…

We study the one-band Hubbard model on the honeycomb lattice using a combination of quantum Monte Carlo (QMC) simulations and static as well as dynamical mean-field theory (DMFT). This model is known to show a quantum phase transition…

Thermal management at silicon-diamond interface is critical for advancing high-performance electronic and optoelectronic devices. In this study, we calculate the interfacial thermal conductance between silicon and diamond using machine…

Charge transfer complexes are materials with a wide range of interesting optical and electronic properties. They have seen a great deal of research over the past decade, both in device development as well as research to elucidate the…

We report the prediction of metallic quasione-dimensional $sp^{3}$-hybridized silicon allotropes in the form of prismanes. Silicon prismanes or polysilaprismanes are the silicon nanotubes of a special type constructed from the…

A DFT study of the synthesized MAX phase Zr2SeC has been carried out for the first time to explore its physical properties for possible applications in many sectors. The studied properties are compared with prior known MAX phase Zr2SC. The…

We present a parameterization of the Stillinger-Weber potential to describe the interatomic interactions within single-layer MoS2 (SLMoS2). The potential parameters are fitted to an experimentally-obtained phonon spectrum, and the resulting…

Spin-valley properties in two-dimensional (2D) semiconducting transition metal dichalcogenides (TMDC) has attracted significant interest due to the possible applications in quantum computing. Spin-valley properties can be exploited in TMDC…

Misfit layer compounds (MLCs) are a versatile platform for exploring the electronic phase diagram of two dimensional (2D) materials beyond the limits of conventional gating techniques. This work demonstrates the precise tunability of…

A potential function is presented for describing a system of flexible H$_2$O molecules based on the single center multipole expansion (SCME) of the electrostatic interaction. The model, referred to as SCME/f, includes the variation of the…

We report the interesting possibilities related to the plasmonics and the key parameters of optoelectronics, such as the absorbance and the transmittance, in Van der Waals heterostructures of graphene monolayer on 2D transition metal…

Layered magnets are stand-out materials because of their range of functional properties that can be controlled by external stimuli. Regretfully, the class of such compounds is rather narrow, prompting the search for new members.…

This paper studies DFT models for homogeneous 1D materials in the 3D space. It follows our previous work about DFT models for homogeneous 2D materials in 3D. We show how to reduce the problem from a 3D energy functional to a 2D energy…

This is a follow-up of our recently proposed work on pseudopotential calculation (Ref. [21]) of atoms and molecules within DFT framework, using cartesian coordinate grid. Detailed results are presented to demonstrate the usefulness,…

2nd-order conformal superintegrable systems in $n$ dimensions are Laplace equations on a manifold with an added scalar potential and $2n - 1$ independent 2nd order conformal symmetry operators. They encode all the information about…