Related papers: Metal-organic Frameworks in Semiconductor Devices:…
Addressing climate change calls for action to control CO$_2$ pollution. Direct air and ocean capture offer a solution to this challenge. Making carbon capture competitive with alternatives, such as forestation and mineralisation, requires…
We performed ab initio calculations of the elastic constants of five flexible metal-organic frameworks: MIL-53(Al), MIL-53(Ga), MIL-47 and the square and lozenge structures of DMOF-1. Tensorial analysis of the elastic constants reveal a…
Multiferroicity and magnetodielectric coupling in metal-organic-frameworks (MOFs) is rare and so far restricted mainly to formate-based systems with perovskite structure. In the course of this work we designed a tetragonal framework…
Achieving large-area uniform two-dimensional (2D) metal-organic frameworks (MOFs) and controlling their electronic properties on inert surfaces is a big step towards future applications in electronic devices. Here we successfully fabricated…
Accurate computational predictions of metal-organic frameworks (MOFs) and their properties is crucial for discovering optimal compositions and applying them in relevant technological areas. This work benchmarks density functional theory…
Electronic structure of strongly correlated transition metal oxides (TMOs) is a complex phenomenon due to competing interaction among the charge, spin, orbital and lattice degrees of freedom. Often individual compounds are examined to…
Two-dimensional conjugated metal-organic frameworks (2D c-MOFs) are emerging as a unique class of 2D electronic materials. However, intrinsically semiconducting 2D c-MOFs with gaps in the Vis-NIR and high charge carrier mobility have been…
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…
Hybrid organic-inorganic materials enable systematic structural tuning through chemical modification of organic ligands. Predictive control, however, requires mechanistic understanding of how ligand chemistry and inorganic frameworks…
Solid materials are commonly classified as crystalline or amorphous based on the presence or absence of long-range order.Metal-organic frameworks (MOFs), like other solids,also display markedly different properties and functions in these…
Metal-organic framework (MOF) UiO-66 nanocrystals were previously believed to be piezo/ferro-electrically inactive because of their centrosymmetric lattice symmetries (Fm-3m (225)) revealed by Powder X-ray diffraction. However, via delicate…
Metal-organic frameworks (MOFs) can provide exceptional porosity for molecular guest encapsulation useful for emergent applications in sensing, gas storage, drug delivery and optoelectronics. Central to the realisation of such applications…
We propose metal-organic frameworks (MOFs) as tunable platforms for nonlinear Hall responses. A universal analytical downfolding scheme maps $C_3$-symmetric frameworks onto star- and honeycomb-lattice models, reproducing first-principles…
In metal-organic-framework (MOF) perovskites, both magnetic and ferroelectric orderings can be readily realized by compounding spin and charge degrees of freedom. The hydrogen bonds that bridge the magnetic framework and organic molecules…
Conductive metal-organic frameworks (c-MOFs) and ionic liquids (ILs) have emerged as auspicious combinations for high-performance supercapacitors. However, the nanoconfinement from c-MOFs and high viscosity of ILs slow down the charging…
In this manuscript, we study the electrically induced breathing of Metal-Organic Framework (MOF) within a 2D lattice model. The Helmholtz free energy of the MOF in electric field consists of two parts: the electrostatic energy of the…
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…
Metal organic framework (MOF) materials in general, and MOF-74 in particular, have promising properties for many technologically important processes. However, their instability under humid conditions severely restricts practical use. We…
Here we demonstrate that significant progress in this area may be achieved by introducing structural elements that form hydrogen bonds with environment. Considering several examples of hybrid framework materials with different structural…
Metal-organic frameworks (MOFs) are a major target of machine-learning-based property prediction, yet most models assume that a single framework representation maps to a single property value. This assumption becomes problematic for…