Related papers: Development of an interatomic potential for phosph…

For non-topological quantum materials, introducing defects can significantly alter their properties by modifying symmetry and generating a nonzero analytical index, thus transforming the material into a topological one. We present a method…

We show that the Gaussian Approximation Potential machine learning framework can describe complex magnetic potential energy surfaces, taking ferromagnetic iron as a paradigmatic challenging case. The training database includes total…

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…

Results of first principles modelling of interactions graphene and graphite with iron impurities predict the colossal difference between these two carbon allotropes. Insertion of the iron atoms between the planes of graphite is much more…

The surface potential and the efficiency of interfacial charge transfer are extremely important for designing future semiconductor devices based on the emerging two-dimensional (2D) phosphorene. Here, we directly measured the strongly…

For reliable and efficient inclusion of electron-electron correlation effects in nanosystems we propose a combined density-functional-theory/nonhomogeneous dynamical-mean-field-theory (DFT + DMFT) approach which employs an approximate…

ReaxFF provides a method to model reactive chemical systems in large-scale molecular dynamics simulations. Here, we developed ReaxFF parameters for phosphorus and hydrogen to give a good description of the chemical and mechanical properties…

Interatomic potentials provide a means to simulate extended length and time scales that are outside the reach of ab initio calculations. The development of an interatomic potential for a particular material requires the optimization of the…

It is of critical importance to understand the mechanical properties change of electrode materials during lithium intercalation in the mechanical design of Li-ion batteries, for the purpose of the high reliability and safety in their…

The prospects of phosphorene as an anode material for high performance Li-ion battery was systematically investigated from the first principle calculations and experimental measurements. The diffusion energy barriers of a Li atom moving…

To describe the interaction of molecular vibrations with electrons at a quantum dot contacted to metallic leads, we extend an analytical approach that we previously developed for the many-polaron problem. Our scheme is based on an…

We present a simple, general energy functional for ferromagnetic materials based upon a local spin density extension to the Stoner theory of itinerant ferromagnetism. The functional reproduces well available ab initio results and…

A transferable tight-binding potential has been constructed for heteroatomic systems containing carbon and hydrogen. The electronic degree of freedom is treated explicitly in this potential using a small set of transferable parameters which…

We investigate transport in phosphorus-doped buried-channel metal-oxide-semiconductor field-effect transistors at temperatures between 10 and 295 K. In a range of doping concentration between around 2.1 and 8.7 x 1017 cm-3, we find that a…

The underpotential deposition of transition metal ions is a critical step in many electrosynthetic approaches. While underpotential deposition has been intensively studied at the atomic level, first-principles calculations in vacuum can…

Interatomic potentials beyond quadratic order provide scattering sources for phonon transport in lattice. By using a weakly-interacting interface model, we investigated the relation between the order of interatomic potential and the…

The influence of isolated impurity atoms on the electron energy spectrum in a parabolic quantum dot in quantizing magnetic field is studied. The impurity potential is approximated by a Gaussian separable operator which allows one to obtain…

Tens of Zr inter-atomic potentials (force fields) have been developed to enable atomic-scale simulations of Zr alloys. These can provide critical insight in the in-reactor behaviour of nuclear fuel cladding and structural components…

Density functional theory offers a very accurate way of computing materials properties from first principles. However, it is too expensive for modelling large-scale molecular systems whose properties are, in contrast, computed using…

We derive an expression for the phase shift of an atom interferometer in a gravitational field taking into account both the finite duration of the light pulses and the effect of a small perturbing potential added to a stronger uniform…