Related papers: Electro-optic properties from ab initio calculatio…
We have investigated the electronic, vibrational, optical, thermal and piezoelectric properties of LiNbO$_3$, LiTaO$_3$ and Li$_2$NbTaO$_6$ using the first-principles calculation based on the density functional theory. It also shows…
Electrical properties (EPs) of tissues, conductivity and permittivity, are modulated by the ionic and water content, which change in presence of pathologies. Information on tissues EPs can be used e.g. as an endogenous biomarker in…
We present a new method to calculate optical properties of strongly correlated systems. It is based on dynamical mean field theory and it uses as an input realistic electronic structure obtained by local density functional calculations.…
Calculating perturbation response properties of materials from first principles provides a vital link between theory and experiment, but is bottlenecked by the high computational cost. Here a general framework is proposed to perform density…
Electrostriction, the deformation of dielectric materials under the influence of an electric field, is of continuous interest in optics. The classic experiment by Hakim and Higham [Proc. Phys. Soc. 80, 190 (1962)] for a stationary field…
In a common paradigm, the electronic structure of condensed matter is divided into weakly and strongly correlated compounds. While conventional band theory usually works well for the former class, many-body effects are essential for the…
The complex dielectric functions of LiNbO$_2$ were determined using optical transmittance and reflectance spectroscopies at room temperature. The measured dielectric function spectra reveal distinct structures at several bandgap energies.…
Electro-osmosis (EO) is a powerful tool to manipulate liquids in micro and nanofluidic systems. While EO has been studied extensively at liquid-solid interfaces, the case of liquid-vapor interfaces, found e.g. in foam films and bubbles,…
We present a new method to resum the effect of large scale motions in the Effective Field Theory of Large Scale Structures. Because the linear power spectrum in $\Lambda$CDM is not scale free the effects of the large scale flows are…
Sliding ferroelectrics, which exhibit out-of-plane polarization arising from specific stacking rather than conventional ionic displacements, are new types of ferroelectrics whose underdeveloped physics needs to be explored. Here, we…
Narrow optical resonances of atoms or molecules have immense significance in various precision measurements, such as testing fundamental physics and the generation of primary frequency standards. In these studies, accurate transition…
Density functional theory (DFT) based modeling of electronic excited states is of importance for investigation of the photophysical/photochemical properties and spectroscopic characterization of large systems. The widely used linear…
The first partial boundary data complex geometrical optics based methods for electrical impedance tomography in three dimensions are developed, and tested, on simulated and experimental data. The methods provide good localization of targets…
The optical spectra of two-dimensional (2D) periodic systems provide a challenge for time-dependent density-functional theory (TDDFT) because of the large excitonic effects in these materials. In this work we explore how accurately these…
Hubbard-corrected density functional theory, denoted by DFT+U method, was developed to enable correct prediction of insulating properties for strongly-correlated electron systems. UO$_2$ is an example having O-$2p$, U-$6d$, and U-$5f$…
We present a unified ab-initio study of electronic and optical properties of TiO2 rutile and anatase phases, with a combination of Density Functional Theory and Many Body Perturbation Theory techniques. The consistent treatment of…
Unusual optoelectronic properties of diamondoids produce some discrepancies between experiments and the outstanding many-body calculation outputs. Therefore, many theoretical efforts are attracted to resolve these inconsistencies. Here…
Density functional theory (DFT) is an essential building block for modern theoretical physics, chemistry, and engineering, especially those concerning electronic properties. Through decades of development, various program packages for…
First-principles modeling of ferroelectric capacitors presents several technical challenges, due to the coexistence of metallic electrodes, long-range electrostatic forces and short-range interface chemistry. Here we show how these aspects…
Density Functional Theory (DFT) is a robust framework for modeling interacting many-body systems, including the equation of state (EoS) of dense matter. Many models, however, rely on energy functionals based on assumptions that have not…