Related papers: Dielectric Properties of Metal-Organic Frameworks …
Orbital-free density functional theory (OF-DFT) constitutes a computationally highly effective tool for modeling electronic structures of systems ranging from room-temperature materials to warm dense matter. Its accuracy critically depends…
The great potential of Dirac electrons for plasmonics and photonics has been readily recognized after their discovery in graphene, followed by applications to smart optical devices. Dirac carriers are also found in topological insulators…
Piezoelectrics play a critical role in various applications. The permanent dipole associated with the molecular cations in organometal-halide perovskites (OMHPs) may lead to spontaneous polarization and thus piezoelectricity. Here, we…
Understanding the properties of warm dense hydrogen is of key importance for the modeling of compact astrophysical objects and to understand and further optimize inertial confinement fusion (ICF) applications. The work horse of warm dense…
Luminescent metal-organic frameworks (LMOFs) are promising materials for organic light-emitting diode (OLED) alternatives to silicate-based LEDs due to their tuneable structure and programmability. Yet, the 3D nature of LMOFs creates…
This paper details a class of metal-based space-time metasurfaces for application in wireless communications scenarios. Concretely, we describe space-time metasurfaces that periodically alternate their properties in time between three…
The reflection of an optical wave from a metal, arising from strong interactions between the optical electric field and the free carriers of the metal, is accompanied by a phase reversal of the reflected electric field. A far less common…
We predict the magnetic and electronic properties of a novel metal-organic framework. By combining density functional theory and density matrix renormalization group approaches, we find the diatomic Kagome crystal structure of the…
We present the first use of in situ far-infrared spectroscopy to analyze the thermal amorphization of a zeolitic imidazolate framework material. We explain the nature of vibrational motion changes during the amorphization process and reveal…
We review studies of the electromagnetic response of various classes of correlated electron materials including transition metal oxides, organic and molecular conductors, intermetallic compounds with $d$- and $f$-electrons as well as…
Metal Organic Frameworks (MOFs) are promising materials to help mitigate the effects of global warming by selectively absorbing $\text{CO}_{2}$ for direct capture. Accurate quantum chemistry simulations are a useful tool to help select and…
We investigated the optical properties of 13 different dielectric materials (slide glass, quartz, Al2O3 (c-cut), DyScO3 (110), KTaO3 (001), LaAlO3 (001), (LaAlO3)0.3-(Sr2AlTaO6)0.7 (001) (LSAT), MgF2 (100), MgO (100), SiC, SrTiO3 (001),…
Covalent Organic Frameworks (COFs) are versatile two-dimensional (2D) materials for flexible electronics, catalysis, and sensing, owing to their tunable architectures and large surface areas. However, like most materials, COFs inevitably…
Combining classical electrodynamics and density functional theory (DFT) calculations, we develop a general and rigorous theoretical framework that describes the energetics of metal surfaces under high electric fields. We show that the…
The article studies the different physical, vibrational, nonlinear optical, and thermodynamical properties of higher homologs 5O.m (m = 14,16) liquid crystalline compounds using density functional theory. The optimized structure of 5O.m (m=…
Theoretical studies on the experimental feasibility of hypothetical Zeolitic Imidazolate Frameworks (ZIF) have focused so far on relative energy of various polymorphs, by energy minimization at the quantum chemical level. We present here a…
Antiferroelectrics are emerging as advanced functional materials and are fertile ground for unusual electric effects. For example, they enhance the recoverable energy density in energy storage applications and give rise to large…
Understanding the evolution of dislocation structures during plastic deformation is critical for predicting the mechanical performance of metallic materials. In this work, we applied in situ scanning electron microscopy/electron backscatter…
These are introductory lectures to some aspects of the physics of strongly correlated electron systems. I first explain the main reasons for strong correlations in several classes of materials. The basic principles of dynamical mean-field…
The marriage between a two-dimensional layered material (2DLM) and a complex transition metal oxide (TMO) results in a variety of physical and chemical phenomena that would not have been achieved in either material alone. Interesting recent…