Related papers: Dielectric Properties of Metal-Organic Frameworks …
Metal-Organic Frameworks (MOFs) are materials with a high degree of porosity that can be used for applications in energy storage, water desalination, gas storage, and gas separation. However, the chemical space of MOFs is close to an…
Reflection and transmission as a function of temperature have been measured on a single crystal of the magnetoelectric ferrimagnetic compound Cu$_{2}$OSeO$_{3}$ utilizing light spanning the far infrared to the visible portions of the…
We construct a comprehensive theory of the electrodynamic response of ferroelectric ultra-thin films containing periodic domain textures (PDT) with 180{\deg} polarization-oriented domains. The focal point of the theory is the…
We investigate the electronic and optical properties of monolayer and stacking dependent bilayer blue phosphorus in the framework of density functional theory (DFT) and tight-binding approximations. We extract the hopping parameters of TB…
We present a Raman scattering spectroscopic study of boron imidazolate metal-organic frameworks (BIFs) with three different magnetic metal ions and one non-magnetic in a wide frequency range from 25 to 1700 cm$^{-1}$, which covers local…
Metal organic frameworks are nano porous adsorbents of relevance to gas separation and catalysis, and O2 separation from air is essential to diverse industrial applications. A metal organic framework Fe2(DOBDC), also known as a MOF74, can…
The structural degrees of freedom of a material are the various distortions most straightforwardly activated by external stimuli. A highly successful design strategy in materials chemistry involves controlling these individual distortions…
We have studied a variety of different disordered materials, including molecular and ionic liquids, supercooled liquids and glasses, ionic conductors, and doped semiconductors, in ac electromagnetic fields over an exceptional broad dynamic…
The mechanism and products of the structural collapse of the metal-organic frameworks (MOFs) UiO-66, MIL-140B and MIL-140C upon ball-milling are investigated through solid state 13C NMR and pair distribution function (PDF) studies, finding…
This Topical Review provides an overview of the dielectric properties of a variety of organic charge-transfer salts, based on both, data reported in literature and our own experimental results. Moreover, we discuss in detail the different…
We propose a method for detecting single chiral phonons that will enable their use as dark-matter detectors. We suggest metal--organic frameworks (MOFs) as detector materials, as their flexibility yields low-energy chiral phonons with…
Linear-response time-dependent (TD) density-functional theory (DFT) has been implemented in the pseudopotential wavelet-based electronic structure program BigDFT and results are compared against those obtained with the all-electron…
Metal-organic frameworks are a novel family of chemically diverse materials, which are of interest across engineering, physics, chemistry, biology, and medicine-based disciplines. Since the development of the field in its current form more…
We examine the optical properties of metals containing a periodic arrangement of nonoverlapping spherical mesopores, empty or filled with a dielectric material. We show that a slab of such a porous metal transmits light over regions of…
Molecular dynamics simulations combined with periodic electronic structure calculations are performed to decipher structural, thermodynamical and dynamical properties of the interfaced vs. confined water adsorbed in hexagonal 1D channels of…
Due the alarming rate of climate change, the implementation of efficient CO$_2$ capture has become crucial. This project aims to create an algorithm that predicts the uptake of CO$_2$ adsorbing Metal-Organic Frameworks (MOFs) by using…
Among the thirty-two crystallographic point groups, 432 is the only one that lacks an inversion center but does not exhibit piezoelectricity. A gyroidal structure belongs to point group 432 and shows characteristic physical properties…
In this work we use density functional theory (DFT) to investigate the influence of semi-local exchange and correlation effects on the electronic and optical properties of zinc oxide. We find that the inclusion of such effects using the…
We discuss the dynamical polarization, optical response in low-frequency regime under in-plane polarized driving field of the silicene. The dynamical polarization, dielectric function, and absorption of radiation in infrared region are…
Various methods going beyond density-functional theory (DFT), such as DFT+U, hybrid functionals, meta-GGAs, GW, and DFT-embedded dynamical mean field theory (eDMFT), have been developed to describe the electronic structure of correlated…