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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…
Complex organic molecules are ubiquitous companions of young low-mass protostars. Recent observations suggest that their emission stems, not only from the traditional hot corino, but also from offset positions. In this work, 2D…
We suggest that Cobalt-Oxychalcogenide layers constructed by vertex sharing CoA$_2$O$_2$ (A=S,Se,Te) tetrahedra, such as BaCoAO, are strongly correlated multi-orbital electron systems that can provide important clues on the cause of…
Structurally and chemically complex materials such as amorphous metallosilicates underpin major catalytic and separation technologies, yet their intrinsic complexity challenges reliable atomistic modeling under realistic conditions.…
We present a density-functional theory trend study addressing the binding of the trans-cis conformational switch azobenzene (C6H5-N=N-C6H5) at three coinage metal surfaces. From the reported detailed energetic, geometric, and electronic…
A classical density functional theory (cDFT) based on the PC-SAFT equation of state is proposed for the calculation of adsorption equilibria of pure substances and their mixtures in covalent organic frameworks (COFs). Adsorption isotherms…
Outstanding functional tunability underpinning metal-organic framework (MOF) confers a versatile platform to contrive next-generation chemical sensors, optoelectronics, energy harvesters and converters. We report a rare exemplar of a porous…
Graphene is a two-dimensional (2D) semimetal with high mobility in charge carriers due to the existence of Dirac points. Silicene is another promising material, with properties analog to graphene. Many silicon (Si) based electronic devices…
Silicon photonics in the near-Infra-Red, up to 1.6 um, is already one of key technologies in optical data communications, particularly short-range. It is also being prospected for applications in quantum computing, artificial intelligence,…
The spinel cobalt oxide Co3O4 is a magnetic semiconductor containing cobalt ions in Co2+ and Co3+ oxidation states. We have studied the electronic, magnetic and bonding properties of Co3O4 using density functional theory (DFT) at the…
Compositionally engineered metal-organic frameworks (MOFs) have been designed and used to fabricate ultrafast scintillating films with emission in both the UV and visible regions. The inclusion of hafnium (Hf) ions in the nodes of the MOF…
We report here the completion of the electronic structure of the majority of the known stoichiometric inorganic compounds, as listed in the International Crystal Structure Data-base (ICSD). We make a detailed comparison of the electronic…
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…
Metal-organic frameworks (MOFs) exhibit great promise for CO2 capture. However, finding the best performing materials poses computational and experimental grand challenges in view of the vast chemical space of potential building blocks.…
Magnetic metal-organic frameworks (MMOFs), where magnetic metal nodes are connected into a crystal structure by organic linkers, have a potential to host exotic magnetic states. We present a study of bulk magnetic properties of four…
We present results of extensive theoretical studies of Co$_2$FeAl$_{1-x}$Si$_x$ Heusler alloys, which have been performed in the framework of density functional theory employing the all-electron full-potential linearized augmented…
We estimate theoretically the strength of the local Coulomb interaction for the Fe 3d and Ce 4f shells in the REFeAsO compunds. In LaFeAsO and CeFeAsO we obtain values of the local Coulomb interaction parameter U for both Fe and Ce which…
Carbon capture is vital for decarbonizing heavy industries such as steel and chemicals. Metal-organic frameworks (MOFs), with their high surface area and structural tunability, are promising materials for CO2 capture. This study focuses on…
Host-guest interactions govern the chemistry of a broad range of functional materials. However, the weak bonding between host and guest prevents atomic-resolution studies of their structure and chemistry using transmission electron…
In condensed matter physics, the Kagome lattice and its inherent flat bands have attracted considerable attention for their potential to host a variety of exotic physical phenomena. Despite extensive efforts to fabricate thin films of…