相关论文: Ab initio quality study of the graphite-diamond ph…
We present an ab-initio study of boron nitride as well as carbon allotropes. Their relative thermodynamic stabilities and structural phase transitions from low- to high-density phases are investigated. Pressure-temperature phase diagrams…
We introduce a Gaussian approximation potential (GAP) for atomistic simulations of liquid and amorphous elemental carbon. Based on a machine-learning representation of the density-functional theory (DFT) potential-energy surface, such…
Correlated systems represent a class of materials that are difficult to describe through traditional electronic structure methods. The computational demand to simulate the structural dynamics of such systems, with correlation effects…
Both boron nitride (BN) and carbon (C) have sp, sp2 and sp3 hybridization modes, and thus resulting in a variety of BN and C polymorphs with similar structures, such as hexagonal BN (hBN) and graphite, cubic BN (cBN) and diamond. Here, five…
The formation of technologically valuable nanocarbon structures under extreme conditions, such as those produced during high-explosive detonations, remains poorly understood but holds significant potential for the development of controlled…
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…
The electronic structure and dielectric properties of the diamond, body centered cubic diamond (bc8), and hexagonal diamond (lonsdaleite) phases of carbon are computed using density functional theory and many-body perturbation theory with…
By using molecular dynamics simulation, formation mechanisms of amorphous carbon in particular sp${}^3$ rich structure was researched. The problem that reactive empirical bond order potential cannot represent amorphous carbon properly was…
We report the local atomic and electronic structure of a nitrogen-doped graphite surface by scanning tunnelling microscopy, scanning tunnelling spectroscopy, X-ray photoelectron spectroscopy, and first-principles calculations. The…
A general set of methods is presented for calculating chemical potentials in solid and liquid mixtures using {\em ab initio} techniques based on density functional theory (DFT). The methods are designed to give an {\em ab initio} approach…
We provide a methodology for generating interatomic potentials for use in classical molecular dynamics simulations of atomistic phenomena occurring at energy scales ranging from lattice vibrations to crystal defects to high energy…
The formation of image-potential states at the interface between a graphene layer and a metal surface is studied by means of model calculations. An analytical one-dimensional model-potential for the combined system is constructed and used…
Nitrogen-vacancy center in diamond is a solid state defect qubit with favorable coherence time up to room temperature which could be harnessed in several quantum enhanced sensor and quantum communication applications, and has a potential in…
Monte Carlo simulations, supplemented by ab initio calculations, shed light into the energetics and thermodynamic stability of nanostructured amorphous carbon. The interaction of the embedded nanocrystals with the host amorphous matrix is…
We computed the inter-layer bonding properties of graphite using an ab-initio many body theory. We carried out variational and diffusion quantum Monte Carlo calculations and found an equilibrium inter-layer binding energy in good agreement…
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…
An interatomic potential for Al-Tb alloy around the composition of Al90Tb10 was developed using the deep neural network (DNN) learning method. The atomic configurations and the corresponding total potential energies and forces on each atom…
The interaction between graphene and copper (111) surface have been investigated using the molecular dynamics simulations. We have shown that it is possible to fit Lennard-Jones potential leading to the correct values of the binding energy…
$\text{N}_{2}\text{V}$ defect in diamond is characterized by means of \emph{ab initio} methods relying on density functional theory calculated parameters of a Hubbard model Hamiltonian. It is shown that this approach appropriately describes…
The nucleon-nucleon ($NN$) potential is the residual interaction of the strong interaction in the low-energy region and is also the fundamental input to the study of atomic nuclei. Based on the non-perturbative properties of the quantum…