Related papers: Piezoelectricity in two-dimensional materials: a c…
The dielectric constant or relative permittivity of a dielectric material, which describes how the net electric field in the medium is reduced with respect to the external field, is a parameter of critical importance for charging and…
Over the past few decades, the prospect of energy generation from an oscillating piezoelectric patch has gained attention. A typical setup of this kind would be a piezoelectric patch mounted on a flexible plate that is exhibiting…
Through first-principles calculation based on the density functional theory (DFT) within the pseudo potential-plane wave (PP-PW) approach, we studied the structural, mechanical and thermal properties of Cu$_2$CdSnSe$_4$ and Cu$_2$HgSnSe$_4$…
We developed numerical calculations to simulate the magnetoelectric coupling in multiferroic compounds, using the Monte Carlo technique. Two simple models were used to simulate the compounds. In the first one, the magnetic ions are…
We investigate the charge and lattice states in a quasi-one-dimensional organic ferroelectric material, TTF-QCl$_{4}$, under pressures of up to 35 kbar by nuclear quadrupole resonance experiments. The results reveal a global…
We have written expressions for the free energy of a cholesteric liquid crystal in an approximation using the elasticity constants K_1, K_2, K_3 and the energy variation and the corresponding energy and energy gradient along the direction…
We present first-principles calculations of elastic properties of multilayered two-dimensional crystals such as graphene, h-BN and 2H-MoS2 which shows that their Poisson's ratios along out-of-plane direction are negative, near zero and…
Lattice defects are inevitably present in two-dimensional materials, with direct implications on their physical and chemical properties. We show that the formation energy of a lattice defect in buckled two-dimensional crystals is not…
The extreme electro-optical contrast between crystalline and amorphous states in phase change materials is routinely exploited in optical data storage and future applications include universal memories, flexible displays, reconfigurable…
We numerically calculate the dynamic structure factor of the simplest two dimensional $Z_2$ lattice gauge theory. This provides an important benchmark for future experiments which will explore the dynamics of such models. As would be…
We study the lattice dynamics of antiferromagnetic transition-metal oxides by using self-consistent Hubbard functionals. We calculate the ground states of the oxides with the on-site and intersite Hubbard interactions determined…
We present our preliminary results concerning the charged/neutral pion mass difference $M_{\pi^{+}} - M_{\pi^{0}}$ at order $\mathcal{O}(\alpha_{em})$ in the QED interactions, and for $M_{\pi^{+}} - M_{\pi^{0}}$ at order $\mathcal{O}\left(…
We perform first-principles calculations to explore electronic, thermodynamic, and dielectric properties of two-dimensional (2D) layered, alkaline-earth hydroxides Ca(OH)2 and Mg(OH)2. We calculate the lattice parameters, exfoliation…
We compute the c/a lattice strain versus temperature for nonmagnetic hcp iron at high pressures using both first-principles linear response quasiharmonic calculations based on the full potential linear-muffin-tin-orbital (LMTO) method and…
We introduce configuration space as a natural representation for calculating the mechanical relaxation patterns of incommensurate two-dimensional (2D) bilayers, bypassing supercell approximations to encompass aperiodic relaxation patterns.…
Two-dimensional transition metal di-chalcogenides (TMDCs) have shown great potential as good quality thermoelectric materials at high temperature since past few years due to their suitable band gap tunabilty, low dimensionality and…
Optical and electrical properties of two-dimensional transition metal dichalcogenides (TMDCs) grown by chemical vapor deposition (CVD) are strongly determined by their microstructure. Consequently, the visualization of spatial structural…
We present calculations on the deformation of two- and three-layer electret systems. The electrical field is coupled with the stress-strain equations by means of the Maxwell stress tensor. In the simulations, two-phase systems are…
Technology moves towards ever faster switching between different electronic and magnetic states of matter. Manipulating properties at terahertz rates requires accessing the intrinsic timescales of electrons (femtoseconds) and associated…
The occurrence of energetic and dynamical instabilities in a Bose-Einstein condensate moving in a one-dimensional (1D) optical lattice is analyzed by means of the Gross-Pitaevskii theory. Results of full 3D calculations are compared with…