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Born dynamical charges ($\textbf{Z}^\text{dyn}$) play a key role in the lattice dynamics of most crystals, including both insulators and metals in the nonadiabatic ("clean") regime. Very recently, the so-called static Born charges,…
The effect of hydrostatic pressure on the electronic structures of iron pnictide superconducting compounds LiFeAs and NaFeAs through density functional theory based first principles studies are presented, using the predicted crystal…
We use an atom-atom potential between carbon atoms to obtain an interaction potential between nanotubes (assumed rigid), thereby calculating the cohesive energy of a bunch of nanotubes in hexagonal two dimensional packing. The model…
To enable accurate molecular dynamics simulations of iron-chromium alloys with surfaces, we develop, based on density-functional-theory (DFT) calculations, a new interatomic Fe-Cr potential in the Tersoff formalism. Contrary to previous…
For the study of crystal formation and dynamics we introduce a simple two-dimensional monatomic model system with a parametrized interaction potential. We find in molecular dynamics simulations that a surprising variety of crystals, a…
An optimized interatomic potential has been constructed for silicon using a modified Tersoff model. The potential reproduces a wide range of properties of Si and improves over existing potentials with respect to point defect structures and…
Using a microscopic dipole lattice model including electronic polarization (EP) of ions and local field effects (LFEs) self-consistently, two sets of three equations are deduced for long wavelength in-plane and out-of-plane optical lattice…
The thermoelectric properties of the three pyrite-type IIB-VIA2 dichalcogenides (ZnS2, CdS2 and CdSe2) are systematically investigated and compared with those of the prototype ZnSe2 in order to optimize their thermoelectric properties.…
Three-parametric Lenard-Jones and Morse interatomic potentials are the simplest ones, which that can be used to obtain thermophysical properties of the liquid and solid substances. Upon adjusting the model parameters to real substance…
Molecular crystals are a prototypical class of van der Waals (vdW) bound organic materials with excited state properties relevant for optoelectronics applications. Predicting the structure and excited state properties of molecular crystals…
Controlling magnetism and electronic properties of two-dimensional (2D) materials by purely electrical means is crucial and highly sought for high-efficiency spintronics devices since electric field can be easily applied locally compared…
Our electronic structure theory for crystalline solids is commonly built on the periodic potential assumption $V(\mathbf r)=V(\mathbf r+\mathbf R)$ for every lattice translation $\mathbf R$, enabling Bloch eigenstates, crystal momentum as a…
The electrostatic polarizability for both vertical and horizontal polarization of two conjoined half-cylinders partly buried in a substrate is derived in an analytical closed-form expression. Using the derived analytical polarizabilities we…
Upon ionization of an atom or a molecule, another electron (or more) can be simultaneously excited. These concurrently generated states are called "satellites" (or shake-up transitions) as they appear in ionization spectra as higher-energy…
The van der Waals density functional (vdW-DF) of Dion et al. [Phys. Rev. Lett. 92, 246401 (2004)] is a promising approach for including dispersion in approximate density functional theory exchange-correlation functionals. Indeed, an…
We report a classical interatomic force field for TiO$_2$, which has been parameterized using density functional theory forces, energies, and stresses in the rutile crystal structure. The reliability of this new classical potential is…
Layered materials with kagome lattice have attracted a lot of attention due to the presence of nontrivial topological bands and correlated electronic states with tunability. In this work, we investigate a unique van der Waals (vdW) material…
Permeable porous coatings on a flat solid support significantly impact its electrostatic and electrokinetic properties. Existing work has focused on simplified cases, such as weakly charged and/or thick porous films, with limited…
We derive within the dielectric-continuum model an integral equation that defines interface and confined polar optical-phonon modes in nanocrystals with wurtzite crystal structure. It is demonstrated theoretically, that while the frequency…
We report a systematic study of superconductivity on Fe1-xZnxSe single crystals synthesized over a broad Zn doping range (x = 0-0.023). High-quality single crystals across all compositions range exhibit superconducting transitions, while…