Related papers: Transferable Pair Potentials for CdS and ZnS Cryst…
The discovery of new families of exfoliatable 2D crystals that have diverse sets of electronic, optical, and spin-orbit coupling properties, enables the realization of unique physical phenomena in these few-atom thick building blocks and in…
In the current work we revisit the pair-potential recently proposed by Wang et al. (Phys. Chem. Chem. Phys. 10624, 22, 2020) as a well defined finite-range alternative to the widely used Lennard-Jones interaction model. The advantage of…
The demand for pseudopotentials constructed for a given exchange-correlation (XC) functional far exceeds the supply, necessitating the use of those commonly available. The number of XC functionals currently available is in the hundreds, if…
A novel modification of the Tersoff potential for Si is presented. The modification improves the transferability of the Tersoff potential for liquid states without the change of original parameters and with no alteration of bulk properties.…
The electrostatic interaction between metal spheres is an influential component in the assembly of many nanoscale materials in chemistry. Here we derive a method to calculate the energy and polarizations of metal spheres in arbitrary…
The crystal lattice of a complex compound may contain a subsystem of ions with each one possessing two close equilibrium positions (double-well structure). For example, the oxygen ions in the cuprates form such a subsystem. In such a…
Chemical potential is an effective way to drive phase transition or express wettability. In this letter, we present a chemical-potential-based lattice Boltzmann model to simulate multiphase flows. The nonideal force is directly evaluated by…
The static electric dipole polarizability of $\mathrm{Na_N}$ clusters with even N has been calculated in a collective, axially averaged and a three-dimensional, finite-field approach for $2\le N \le 20$, including the ionic structure of the…
We report calculated, electronic and related properties of wurtzite and zinc blende gallium nitrides (w-GaN, zb-GaN). We employed a local density approximation (LDA) potential and the linear combination of atomic orbital (LCAO) formalism.…
The structural and optical properties of 3 different kinds of GaAs nanowires with 100% zinc-blende structure and with an average of 30% and 70% wurtzite are presented. A variety of shorter and longer segments of zinc-blende or wurtzite…
The interlayer exchange coupling mediated by the valence band electrons in $\textrm{(MnTe)}_{\textrm{m}} \textrm{(ZnTe)}_{\textrm{n}}$ superlattices has been examined theoretically. The calculations have been performed within the framework…
Density scaling has a rich history in density functional theory, providing exact conditions for use in the construction of ever more accurate approximations to the unknown exchange-correlation functional. We define a conjugate potential…
Group I/II materials exhibit unexpected structural phase transitions at high pressures, providing potential insight into the origins of elemental superconductivity. We present here a computational study of elemental barium and binary…
Six recently developed exchanged functionals for pairing with different two versions of van der Waals density functionals (vdW-DF) are tested for weakly bonded solids. The test, using 26 layered weakly bonded compounds, benchmarks the…
\textit{Ab initio} random structure searching based on density functional theory is used to determine the ground-state structures of ice at high pressures. Including estimates of lattice zero-point energies, ice is found to adopt three…
A method for calculating pair correlation functions in a crystal is developed. The method is based on separating the one- and two- particle correlation functions into the symmetry conserving and the symmetry broken parts. The conserving…
Relativistic Hartree-Fock and random phase approximation methods for open shells are used to calculate ionization potentials and static scalar polarizabilities of eight superheavy elements with open $6d$-shell, which include Db, Sg, Bh, Hs,…
We study possible quantum states of two correlated electrons in a two-dimensional crystal and find a metastable energy band of the electron pair between the two lowest single-electron bands. These metastable states result from the interplay…
The density-functional theory (DFT) and density-functional perturbation theory (DFPT) are employed to study the pressure dependence of elastic and dynamical properties of zinc-blende ZnS and ZnSe. The calculated elastic constants and phonon…
With density functional theory we have performed molecular dynamics simulations of ZrC which displayed spontaneous Frenkel pair formation at a temperature of 3200 K, some 500 K below the melting point. To understand this behaviour, rarely…