Related papers: Linker Functionalization in MIL-47(V)-R Metal-Orga…
The electronic structure of layered Sr$_{3}$Ru$_{2}$O$_{7}$ in its orthorhombic structure is investigated using density functional calculations. The band structure near the Fermi energy, consists of Ru $% t_{2g}$ states hybridized with O…
The low and high-temperature phases of V$_4$O$_7$ have been studied by \textit{ab initio} calculations. At high temperature, all V atoms are electronically equivalent and the material is metallic. Charge and orbital ordering, associated…
The temperature dependence of the local structure of V_2O_3 in the vicinity of the metal to insulator transition (MIT) has been investigated using hard X-ray absorption spectroscopy. It is shown that the vanadium pair distance along the…
The metal-insulator transition (MIT) of the Magneli phase V_4O_7 is studied by means of electronic structure calculations using the augmented spherical wave method. The calculations are based on density functional theory and the local…
Metal to insulator transitions (MITs) driven by strong electronic correlations are common in condensed matter systems, and are associated with some of the most remarkable collective phenomena in solids, including superconductivity and…
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…
Density-functional based tight-binding is a powerful method to describe large molecules and materials. Metal-Organic Frameworks (MOFs), materials with interesting catalytic properties and with very large surface areas have been developed…
The influence of vibrational motion on electron conduction through single molecules bound to metal electrodes is investigated employing first-principles electronic-structure calculations and projection-operator Green's function methods.…
MXene and its derivatives have attracted considerable attention for potential application in energy storage like batteries and supercapacitors owing to its ultrathin metallic structures. However, the complexity of the ionic and electronic…
Organic-inorganic metal halide perovskites (HaPs) are intensively studied for their light-harvesting properties. Owing to the interplay between strong electron-electron interaction and spin-orbit coupling (SOC), their quantitative…
Metal--organic frameworks (MOFs) are a family of chemically diverse materials, with applications in a wide range of fields covering engineering, physics, chemistry, biology and medicine. Research so far has focused almost entirely on…
Metal-organic frameworks (MOFs) are a highly tunable class of crystalline materials where metal atoms or clusters are connected by organic linkers. They offer a versatile platform for exploring quantum phenomena such as entangled magnetism,…
In the paper, PRB {\bf 77}, 085118 (2008), the authors conclude that the observation of Ti-doping induced half-metallicity in SrRu$_{1-x}$TI$_x$O$_3$ within the limit of local density approximations is not valid as the experimental results…
Some important aspects of the electronic structure of the iron oxypnictides depend very sensitively on small changes in interatomic distances and bond angles within the iron-pnictogen subunit. Using first-principles full-potential…
The electronic structure of materials is fundamentally governed by their crystal symmetry. While most research on two-dimensional materials has focused on hexagonal lattices, such as graphene, hexagonal boron nitride, and transition metal…
The two-dimensional transition metal carbide/nitride family (MXenes) has garnered significant attention due to their highly customizable surface functional groups. Leveraging modern material science techniques, the customizability of MXenes…
Lateral-hetero structures of atomic layered materials alter the electronic properties of pristine crystals and provide a possibility to produce useful monolayer materials. We reveal that metal-semiconductor-metal lateral-hetero junctions of…
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…
The delicate interplay of electronic charge, spin, and orbital degrees of freedom is in the heart of many novel phenomena across the transition metal oxide family. Here, by combining high- resolution angle resolved photoemission…
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…