Related papers: Electro-optic properties from ab initio calculatio…
Electrostriction is an important material property that characterizes how strain changes with the development of polarization inside a material. We show that \textit{ab initio }techniques developed in recent years can be exploited to…
The ELYO functional proposed in [M. Grasso, D. Lacroix, and C. J. Yang, Phys. Rev. C \textbf{95}, 054327 (2017)] belongs to the family of energy-density functionals (EDFs) inspired by effective-field theories (EFTs) and constrained by…
The electronic band structures and optical properties of cubic, tetragonal, and monoclinic phases of HfO2 are calculated using the first-principles linear augmented plane-wave method, within the density functional theory and generalized…
The paper presents numerical simulations performed on dielectric properties of two-dimensional binary composites on eleven regular space filling tessellations. First, significant contributions of different parameters, which play an…
A problem of the orientational and density structure properties of a confined three-dimensional (3D) and two-dimensional (2D) Hard Gausssian Overlap (HGO) ellipsoids has been revisited using the Onsager-type second virial approximation of…
We employ first principles density-functional theory (DFT) and the Bethe-Salpeter equation (BSE) in the framework of tight-binding based maximally localized Wannier functions (MLWF-TB) model to investigate the electronic and optical…
We calculate the single-particle states of a two-dimensional electron gas (2DEG) in a perpendicular quantizing magnetic field, which is periodic in one direction of the electron layer. We discuss the modulation of the electron density in…
The local density of states (LDOS) of electromagnetic field drives many basic processes associated to light-matter interaction such as the thermal emission of object, the spontaneous emission of quantum systems or the fluctuation-induced…
To apply the Hubbard-corrected density-functional theory for predicting some known materials' properties, the Hubbard parameters are usually so tuned that the calculations give results in agreement with some experimental data and then one…
Stochastic and mixed stochastic-deterministic density functional theory (DFT) are promising new approaches for the calculation of the equation-of-state and transport properties in materials under extreme conditions. In the intermediate warm…
Strain-regulated ferroelectric (FE) materials have long attracted significant attention due to their diverse applications. While soft-phonon theory and the (pseudo) Jahn-Teller effect have achieved considerable success in providing…
Phononic properties are commonly studied by calculating force constants using the density functional theory (DFT) simulations. Although DFT simulations offer accurate estimations of phonon dispersion relations or thermal properties, but for…
We present a first-principles study of the relationship between stress, temperature and electronic properties in piezoelectric ZnO. Our method is a plane wave pseudopotential implementation of density functional theory and density…
Ensemble density functional theory (EDFT) is a promising alternative to time-dependent density functional theory for computing electronic excitation energies. Using coordinate scaling, we prove several fundamental exact conditions in EDFT…
We show that the powerful framework of transformation optics may be exploited for engineering the nonlocal response of artificial electromagnetic materials. Relying on the form-invariant properties of coordinate-transformed Maxwell's…
We compute how elastic deformations of optical fibers affect light propagation therein. Specifically, we consider differences in wave-guiding properties of straight fibers subject to different external temperatures, pressures, and…
Density fitting is used throughout quantum chemistry to simplify the electron-electron interaction energy (EE). A fundamental property of quantum chemistry, and DFT in particular, is that a variational principle connects the EE to a…
Electron density prediction stands as a cornerstone challenge in molecular systems, pivotal for various applications such as understanding molecular interactions and conducting precise quantum mechanical calculations. However, the scaling…
Electronic states are responsible for most material properties, including chemical bonds, electrical and thermal conductivity, as well as optical and magnetic properties. Experimentally, however, they remain mostly elusive. Here, we report…
Low dimensional material systems provide a unique set of properties useful for solid-state devices. The building block of these devices is the PN junction. In this work, we present a dramatic difference in the electrostatics of PN junctions…