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Boron rich chalcogenides have been predicted to have excellent properties for optical and mechanical applications in recent times. In this regard, we report the electronic, optical and mechanical properties of recently synthesized boron…
Atomic collapse is a phenomenon inherent to relativistic quantum mechanics where electron states dive in the positron continuum for highly charged nuclei. This phenomenon was recently observed in graphene. Here we investigate a novel…
A number of methods are discussed which may serve for a treatment of electron correlations in solids. When the electron correlations are relatively weak like in semiconductors or a number of ionic crystals one may start from a…
Most elemental metals under ambient conditions adopt simple structures such as BCC, FCC and HCP in specific groupings across the Periodic Table, and on compression, many of these elements undergo transitions to surprisingly complex…
We investigate the chemical bonding characteristics of the transition metal dichalcogenides based on their static and dynamical atomic charges within Density Functional Theory. The dynamical charges of the trigonal transition metal…
The strong spin$-$orbit coupling (SOC) and numerous crystal phases in few$-$layer transition metal dichalcogenides (TMDCs) MX$_2$ (M$=$W, Mo, and X$=$Te, Se, S) has led to a variety of novel physics, such as Ising superconductivity and…
The 3D ternary Li$_2$GeO$_3$ compound, which could serve as the electrolyte material in Li+-based batteries, exhibits an unusual lattice symmetry (orthorhombic crystal), band structure, charge density distribution and density of states. The…
Studying crystal structures of superprotonic phases of alkali metal hydrogen sulfates and selenates, a very unusual phenomenon has been revealed. Dynamically disordered hydrogen atoms with low position occupancies are clearly seen in…
The proton between the two oxygen atoms of the malonaldehyde molecule experiences an effective double-well potential in which the proton wavefunction is delocalized between the two wells. Herein we employed the state-of-the-art…
The electronic structure of the nanolaminated transition metal carbide Ti2AlC has been investigated by bulk-sensitive soft x-ray emission spectroscopy. The measured Ti L, C K and Al L emission spectra are compared with calculated spectra…
Until recently, all known ordered II-IV-N2 materials crystallised in the $\beta$-NaFeO$_2$-type in space group Pna2$_1$. BeGeN$_2$, however, crystallises in space group Pmc2$_1$, with a different cation ordering motif long anticipated for…
The crystal structure, mechanical properties and electronic structure of ground state BeH$_{2}$ are calculated employing the first-principles methods based on the density functional theory. Our calculated structural parameters at…
Chemical bonding is a nonlocal phenomenon that binds atoms into molecules. Its ubiquitous presence in chemistry, however, stands in stark contrast to its ambiguous definition and the lack of a universal perspective for its understanding. In…
Two-dimensional (2D) strongly correlated electron systems underlie many of the most important phenomena in contemporary condensed matter physics, including the Quantum Hall Effect (QHE), ``high T_c'' superconductivity, and possible exotic…
The possibility of the formation of an electron-hole liquid in the type II heterostructures based on monolayers (bilayers) of transition metal dichalcogenides is considered. It is indicated that additional valleys in the conduction band,…
Crystalline materials with ultralow thermal conductivity are highly desirable for thermoelectric applications. Many known crystalline materials with low thermal conductivity, including PbTe and Bi2Te3, possess a special kind of chemical…
The synthesis of new materials with novel or useful properties is one of the most important drivers in the fields of condensed matter physics and materials science. Discoveries of this kind are especially significant when they point to…
Semiconducting transition metal dichalcogenides (TMDs), such as MoSe$_2$ and WSe$_2$, exhibit unique optical and electronic properties. Vertical stacking of layers of one or more TMDs, to create heterostructures, has expanded the fields of…
The link between crystal and electronic structure is crucial for understanding structure-property relations in solid-state chemistry. In particular, it has been instrumental in understanding topological materials, where electrons behave…
Hydrogenated silicenes possess peculiar properties owing to the strong H-Si bonds, as revealed by an investigation using first principles calculations. The various charge distributions, bond lengths, energy bands, and densities of states…