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Originating from a broken spatial inversion symmetry, ferroelectricity is a functionality of materials with an electric dipole that can be switched by external electric fields. Spontaneous polarization is a crucial ferroelectric property,…

Dielectric capacitors are critical components in electronics and energy storage devices. The polymer based dielectric capacitors have advantages of flexibility, fast charge and discharge, low loss, and graceful failure. Elevating the use of…

The hyperfine interaction between the quadrupole moment of atomic nuclei and the electric field gradient (EFG) provides information on the electronic charge distribution close to a given atomic site. In ferroelectric materials, the loss of…

Optical properties of symmetry-forbidden pi-pi transitions in benzene are calculated with the time-dependent density functional theory (TDDFT), using an adiabatic LDA functional. Quantities calculated are the envelopes of the Franck-Condon…

Poly(vinylidene fluoride) (PVDF) has long been regarded as an ideal piezoelectric plastic because it exhibits a large piezoelectric response and a high thermal stability. However, the realization of piezoelectric PVDF elements has proven to…

We investigate the ferrimagnetism and ferroelectricity of bulk NiFe$_2$O$_4$ with tetragonal $P4_122$ ~symmetry by means of density functional calculations using generalized gradient approximation + Hubbard $U$ approach. Special attention…

We explore the physical consequences of a new nonlinear electrodynamics, for which the electric field of a point-like charge is finite at the origin, as in the well-known Born-Infeld electrodynamics. However, contrary to the latter, in this…

A theoretical study of a dielectrophoretic force, i.e. the force acting on an electrically neutral particle in the inhomogeneous electric field, which is produced by a ferroelectric domain pattern, is presented. It has been shown by several…

Systematically studying the crystal, magnetic, and electronic structures of PuGa3 with density functional theory (DFT) reveals the entanglement of the three types of structure. Magnetic structure affects the energy more strongly than…

The ground-state structural and electronic properties of ferroelectric BiFeO$_3$ are calculated using density functional theory within the local spin-density approximation and the LSDA+U method. The crystal structure is computed to be…

The electronic structure of the VAs compound in the zinc-blende structure is investigated using a combined density-functional and dynamical mean-field theory approach. Contrary to predictions of a ferromagnetic semiconducting ground state…

Properties of Pb(Zr_{1-x}Ti_x)O_3 (PZT) for compositions x near the morphotropic phase boundary and under an electric field are simulated using an ab-initio based approach. Applying an electric field of [111] orientation to tetragonal PZT…

We use density functional theory and the van der Waals density functional (vdW-DF) method to determine the binding separation in bilayer and bulk graphane and study the changes in electronic band structure that arise with the multilayer…

In present work we calculated the three components of polarization in phenomenological theory framework by consideration of three Euler-Lagrange equations, which include mismatch effect and influence of misfit dislocations, surface…

Using density functional theory (DFT) and density functional perturbation theory (DFPT), we investigate the stability and response functions of CsH$_2$PO$_4$, a ferroelectric material at low temperature. This material cannot be described…

The crystal structures and phonon spectra of orthorhombic cadmium titanate with the $Pbnm$ structure and of its two possible ferroelectrically distorted phases with $Pbn2_1$ and $Pb2_1m$ space groups were calculated from first principles…

In this work we report for the first time, to the best of our concern, the tunable electronic properties of Beta-Borophene (BB) on the polar substrate (ZrO_2). We provide an analytical prescription for the calculation of ground state energy…

We prospose a novel heterostructure system consisting of compounds with chemical formula A$_2$Mo$_3$O$_8$ (A, B : Zn,Mg,Cd) that can host a two dimensional electron/hole gas (2DEG/2DHG). We study spontaneous polarization and piezoelectric…

We investigate theoretically the electronic structure of graphene and boron nitride (BN) lateral heterostructures, which were fabricated in recent experiments. The first-principles density functional calculation demonstrates that a huge…

Freestanding ferroelectric oxide membranes emerge as a promising platform for exploring the interplay between topological polar ordering and dipolar interactions that are continuously tunable by strain. Our investigations combining density…