Related papers: Dielectric Properties of Metal-Organic Frameworks …
Compact devices for broadband polarization control in the terahertz (THz) regime are challenging due to the intrinsic phase dispersion of birefringent materials and resonant structures. Here, we demonstrate high-performance broadband THz…
The dynamical, dielectric and elastic properties of GeTe, a ferroelectric material in its low temperature rhombohedral phase, have been investigated using first-principles density functional theory. We report the electronic energy bands,…
Two-dimensional materials such as MoS2 have attracted much attention in recent years due to their fascinating optoelectronic properties. Dielectric property of MoS2 is desired for the optoelectronic application. In this paper, terahertz…
Emergent functionalities of structural and topological defects in ferroelectric materials underpin an extremely broad spectrum of applications ranging from domain wall electronics to high dielectric and electromechanical responses. Many of…
Predicting accurate band gaps and optical properties of lower-dimensional materials, including two-dimensional van der Waals (vdW) materials and their heterostructures, remains a challenge within density functional theory (DFT) due to their…
Combining first-principles density functional theory simulations with IR and Raman experiments, we determine the frequency shift of vibrational modes of CO2 when physiadsorbed in the iso-structural metal organic framework materials Mg-MOF74…
The zeolitic imidazolate frameworks (ZIF) have emerged as a promising candidate for catalysis, carbon-dioxide (CO$_{2}$) capture and storage as well as flue gas separation due to their tunable porosity and chemical stability. ZIFs consists…
First-principles simulations of electronic properties of hybrid inorganic/organic interfaces are challenging, as common density-functional theory (DFT) approximations target specific material classes like bulk semiconductors or gas-phase…
High-$\kappa$ metal oxides are a class of materials playing an increasingly important role in modern device physics and technology. Here we report theoretical investigations of the properties of structural and lattice dielectric constants…
Transition metal penta-tellurides, ZrTe5 and HfTe5 have been recently drawn a lot of attention due to their fascinating physical properties and for being prominent materials showing topological phase transitions. In this study, we…
Dynamic dielectric and mechanical responses of the microcomposites of the ferroelastic-dielectric type were studied in this paper. The mechanical inclusions-matrix interactions have influence on the mechanical moduli of the composite. We…
The metal-organic framework (MOF) MFU-4l containing Co(II) centers and Cl- ligands has recently shown promising redox activity. Aiming for further improved MOF catalysts for oxidation processes employing molecular oxygen we present a…
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 study the dielectric response of correlated systems which undergo a Mott transition as a function of band filling within the dynamical mean field framework. We compute the dielectric figure of merit (DFOM), which is a measure of…
Metal-organic frameworks often display large positive or negative thermal expansion coefficients. MOF-74, a material envisioned for many applications does not display such a behavior. For this system, temperature-dependent x-ray diffraction…
Within the broad class of multiferroics (compounds showing a coexistence of magnetism and ferroelectricity), we focus on the subclass of "improper electronic ferroelectrics", i.e. correlated materials where electronic degrees of freedom…
Infrared spectroscopy (IR) and quantum chemistry calculations that are based on the density functional theory (DFT) have been used to study the structure, molecular interactions of the nematic and twist-bend phases for thioether-linked…
Organic diradicals are envisioned as elementary building blocks for designing a new generation of spintronic devices and have been used in constructing prototypical field effect transistors and non-linear optical devices. Open-shell…
Integration of nanoporous materials such as metal organic frameworks (MOFs) with sensitive transducers can result robust sensing platforms for monitoring gases and chemical vapors for a range of applications. Here, we report on an…
Recent years have seen a large increase in the number of reported framework materials, including the nowadays-ubiquitous metal-organic frameworks (MOFs). Many of these materials show flexibility and stimuli-responsiveness, i.e. their…