相关论文: Development of an interatomic potential for phosph…
Black phosphorus is an infrared layered material. Its bandgap complements other widely studied two-dimensional materials: zero-gap graphene and visible/near-infrared gap transition metal dichalcogenides. Though highly desirable, a…
We present two new interatomic potentials for platinum (Pt) in angular-dependent potential (ADP) and modified Tersoff (MT) formats. Both potentials have been trained on a reference database of first-principles calculations without using…
Nanoporous membranes, leveraging their high-throughput characteristics, have been widely applied in fields such as molecular separation and energy conversion. Due to interpore interactions, besides the applied voltage and solution…
Based on an analysis of the short range chemical environment of each atom in a system, standard machine learning based approaches to the construction of interatomic potentials aim at determining directly the central quantity which is the…
We present the ab initio results of the structural and magnetic properties of the Pd host matrix implanted with Fe solute atoms at various concentrations. By means of density functional theory we confirm that iron impurities are able to…
We observe anomalous charge modulations induced by ionized indium impurities on the surface of the semiconductor black phosphorus by scanning tunneling microscopy (STM). When the impurities are switched into a negatively charged state by…
We study ferromagnetic transition in three-dimensional double-exchange model containing impurities. The influence of both spin fluctuations and impurity potential on conduction electrons is described in coherent potential approximation. In…
Using hybrid density functional theory combined with a semiempirical van der Waals dispersion correction, we have investigated the structural and electronic properties of vacancies and self-interstitials in defective few-layer phosphorene.…
We propose a systematic method of analyzing pseudopotential transferability based on linear-response properties of the free atom, including self-consistent chemical hardness and polarizability. Our calculation of hardness extends the…
Interatomic potentials have been widely used in atomistic simulations such as molecular dynamics. Recently, frameworks to construct accurate interatomic potentials that combine a systematic set of density functional theory (DFT)…
Black phosphorus (BP) is receiving significant attention because of its direct 0.4-1.5 eV layer-dependent band gap and high mobility. Because BP devices rely on exfoliation from bulk crystals, there is a need to understand native impurities…
We investigate the metal-insulator transition occurring in semiconductors with magnetic impurities when lowering temperature. In contrast to the usually considered percolation transition in the non-uniform medium induced by the localization…
We investigate theoretically the anisotropic electronic and optical behaviors of a monolayer black phosphorus (phosphorene) modulated by periodic potential superlattices in arbitrary directions. We demonstrate that different strength and…
We study the influence of anisotropy of the impurity potential on isotope coefficient of an impure superconductor in Born limit. From the isotope coefficient of non-magnetic and magnetic impurities including an angle-resolved Fermi surface…
The effect of a short--range impurity on the transmission through a saddle--point potential for an electron, moving in a strong magnetic field, is studied. It is demonstrated that for a random position of an impurity and random sign of its…
The advent of monochromated electron energy-loss spectroscopy has enabled atomic-resolution vibrational spectroscopy, which triggered interest in spatially localized or quasi-localized vibrational modes in materials. Here we report the…
Bistable valency in individual atoms presents a new approach toward single-atom memory, as well as a building block to create tunable and stochastic multi-well energy landscapes. Yet, this concept of orbital memory has thus far only been…
A deep understanding of defects is essential for the optimisation of materials for solar energy conversion. This is particularly true for metal oxide photo(electro)catalysts, which typically feature high concentrations of charged point…
We theoretically investigate the electron transport properties for a semiconductor quantum wire containing a single finite-size attractive impurity under an external terahertz electromagnetic field illumination in the ballistic limit.…
Experimental and theoretical work on the ionization of deep impurity centers in the alternating terahertz field of high-intensity far-infrared laser radiation, with photon energies tens of times lower than the impurity ionization energy, is…