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The electronic and piezoelectric properties of the boron nitride (BN) nanotubes are investigated with the hybrid density functional (B3LYP) method. We first study bulk h-BN and BN sheet and find that the B3LYP band structure and energy gap…
Using classical density functional theory (DFT) in a modified mean-field approximation we investigate the fluid phase behavior of quasi-two dimensional dipolar fluids confined to a plane. The particles carry three-dimensional dipole moments…
Many ferroelectric devices are based on doped lead zirconate titanate (PZT) ceramics with compositions near the morphotropic phase boundary (MPB), at which the relevant material's properties approach their maximum. Based on a synchrotron…
Using ab initio Density Functional Theory (DFT) calculations, we investigate the electronic structure, phase stability, and magnetic properties of equiatomic binary alloys between Al and 3d magnetic transition elements (Cr, Mn, Fe, Co, and…
The conductivity of $\alpha$-polyvinylidene fluoride ($\alpha$-PVDF) is obtained from dielectric measurements performed in the frequency domain at several temperatures. At temperatures above the glass-transition, the conductivity can be…
Triboelectric charging strongly affects the operation cycle and handling of materials and can be used to harvest mechanical energy through triboelectric nanogenerator set-up. Despite ubiquity of triboelectric effects, a lot of mechanisms…
A van der Waals (vdW) density functional was implemented in the mixed basis approach previously developed for studying two dimensional systems, in which the vdW interaction plays an important role. The basis functions here are taken to be…
Plutonium dihydride and trihydride show strikingly similar crystal structures when viewed as close-packed Pu planes with ABC and AB stacking, respectively. The similarity serves as a framework for density functional theory (DFT)…
Bulk chalcogenide perovskite BaZrS3 (BZS), with a direct band gap in visible region, is an important photovoltaic material, albeit with limited applicability owing to its antiferroelectric (AF) nature. Presently, ferroelectric (FE)…
We report our first-principles investigations on three polytypes of BaTiO3 (BTO): a paraelectric phase with cubic Pm-3m structure and two ferroelectric (FE) phases with tetragonal P4mm and rhombohedral R3m structures. We compared the…
We develop a dynamical density functional theory based model for the drying of colloidal films on planar surfaces. We consider mixtures of two different sizes of hard-sphere colloids. Depending on the solvent evaporation rate and the…
We report first principles density functional studies using plane wave basis sets and pseudopotentials and all electron linear augmented plane wave (LAPW) of the relative stability of various ferroelectric and antiferroelectric supercells…
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…
Heterostructures consisting of PbZr0.2Ti0.8O3 and PbZr0.4Ti0.6O3 films grown on a SrTiO3 (100) substrate with a SrRuO3 bottom electrode were prepared by pulsed laser deposition. Using the additional interface provided by the ferroelectric…
Using the hybrid exchange-correlation functional within the density-functional theory, we have systematically investigated the structural and electronic properties of MO (M = Be, Mg, Ca, Sr, Ba, Zn, Cd) in binary rocksalt (B1), zincblende…
Motivated by recent experimental suggestions of charge-order-driven ferroelectricity in organic charge-transfer salts, such as $\kappa$-(BEDT-TTF)$_2$Cu[N(CN)$_2$]Cl, we investigate magnetic and charge-ordered phases that emerge in an…
The possibility to combine and finetune properties of functional molecular materials by chemical design is particularly relevant for organic ferroelectrics. In this work, we investigate a class of organic molecular materials that show…
We investigate the functionalization of functional groups to graphene nanoribbons with zigzag and armchair edges using first principles calculations. We find that the formation energy for the configuration of the functional groups…
Photogalvanic effect (PGE) occurs in materials with non-centrosymmetric structures when irradiated by linearly or circularly polarized light. Here, using non-equilibrium Green's function combined with density functional theory (NEGF-DFT),…
Experimental data on the structure of ferroelectric oxide Bismuth Titanate suggests two different kinds of structures i.e. orthorhombic and monoclinic. We have performed density functional theory (DFT) based first principle calculations to…