Related papers: Much ado about MOFs: Metal-Organic-Frameworks as Q…
Fe3O4 (magnetite) is one of the most elusive quantum materials and at the same time one of the most studied transition metal oxide materials for thin film applications. The theoretically expected half-metallic behavior generates high…
The electronic properties of interfaces between two different solids can differ strikingly from those of the constituent materials. For instance, metallic conductivity, and even superconductivity, have been recently discovered at interfaces…
The ability of metal-organic frameworks (MOFs) to gelate under specific synthetic conditions opens up new opportunities in the preparation and shaping of hierarchically porous MOF monoliths, which could be directly implemented for catalytic…
Ab initio simulations are combined with in situ infrared spectroscopy to unveil the molecular transport of H$_2$, CO$_2$, and H$_2$O in the metal organic framework MOF-74-Mg. Our study uncovers---at the atomistic level---the major factors…
Transition metal ions play crucial roles in the structure and function of numerous proteins, contributing to essential biological processes such as catalysis, electron transfer, and oxygen binding. However, accurately modeling the…
Antiferromagnets (AFMs) with zero net magnetization are proposed as active elements in future spintronic devices. Depending on the critical thickness of the AFM thin films and the measurement temperature, bimetallic Mn-based alloys and…
A new electronic structure principle, viz. the minimum magnetizability principle (MMP) has been proposed and also has been verified through ab initio calculations, to extend the domain of applicability of the conceptual density functional…
Metal-organic frameworks (MOFs) are promising materials for gas sensing but are often limited to single-use detection. We demonstrate a hybridization strategy synergistically deploying conductive MOFs (cMOFs) and conductive polymers (cPs)…
Covalent-organic frameworks (COFs) are intriguing platforms for designing functional molecular materials. Here, we present a computational study based on van der Waals dispersion-corrected hybrid density functional theory calculations to…
Long-lived emissive materials based on room temperature phosphorescence (RTP) and thermally activated delayed fluorescence (TADF) are considered as the cornerstone of the development of optical sensors, security systems and solid-state…
Mechanical metamaterials are increasingly attracting interest in engineering applications due to their unique mechanical properties and lightweight nature. This study develops a novel sound-based representation to characterize the…
Metamaterials are artificial composite structures designed for controlling waves or fields, and exhibit interaction phenomena that are unexpected on the basis of their chemical constituents. These phenomena are encoded in effective material…
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…
Hyperbolic metamaterials (HMMs) are highly anisotropic optical materials that behave as metals or as dielectrics depending on the direction of propagation of light. They are becoming essential for a plethora of applications, ranging from…
Magnetism governs key properties of materials used in energy, data storage, and spintronic technologies, yet its complex coupling to lattice and electronic degrees of freedom challenges conventional first-principles approaches. We introduce…
Transition Metal Complexes (TMCs) have wide-ranging practical utility in chemistry, with possible applications that range from catalysis to medicinal chemistry. The study of TMCs and their properties is thus a field rich with potential, one…
We show clear experimental evidence of co-operative terahertz (THz) dynamics observed below 3 THz (~100 cm-1), for a low-symmetry Zr-based metal-organic framework (MOF) structure, termed MIL-140A [ZrO(O2C-C6H4-CO2)]. Utilizing a combination…
Engineering topological quantum order has become a major field of physics. Many advances have been made by synthesizing gauge fields in cold atomic systems. Here, we carry over these developments to other platforms which are extremely well…
Current condensed matter research is centered on advanced materials and their distinctive features. The interest in Quantum materials (QMs) continues to increase without any decrease due to their novel phenomenon and potential as platforms…
Composite materials consisting of coupled magnetic and ferroelectric layers hold the promise for new emergent properties such as controlling magnetism with electric fields. Obviously, the interfacial coupling mechanism plays a crucial role…