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The tin-selenide and tin-sulfide classes of materials undergo multiple structural transitions under high pressure leading to periodic lattice distortions, superconductivity, and topologically non-trivial phases, yet a number of…

We calculate the properties of the 4$d$ ferromagnet SrRuO$_3$ in bulk and thin film form with the aim of understanding the experimentally observed metal to insulator transition at reduced thickness. Although the spatial extent of the 4$d$…

We have measured the Shubnikov-de Haas oscillations in high-mobility Si MOS structures over a wide range of the carrier densities n > 0.77x10^{11}/cm^2. This range includes the critical density n_c of the metal-insulator transition (2D MIT)…

The passivation of thin Bi(1 1 1) films with hydrogen and oxide capping layers is investigated from first principles. Considering termination-related changes of the crystal structure, we show how the bands and density of states are…

Fundamental understanding and control of the electronic structure evolution in rare-earth nickelates is a fascinating and meaningful issue, as well as being helpful to understand the mechanism of recently discovered superconductivity. Here…

New theoretical and experimental investigation of the occupied and unoccupied local electronic density of states (DOS) are reported for alpha-Li3N. Band structure and density functional theory calculations confirm the absence of covalent…

Layered hexagonal Gamma--GeSe, a new polymorph of GeSe synthesized recently, shows strikingly high electronic conductivity in its bulk form (even higher than graphite) while semiconducting in the case of monolayer (1L). In this work, by…

Interplay of superconductivity and density wave orders has been at the forefront of research of correlated electronic phases for a long time. 2H-NbSe$_2$ is considered to be a prototype system for studying this interplay, where the balance…

We report on a metal-insulator transition in the LaAlO3-SrTiO3 interface electron system, of which the carrier density is tuned by an electric gate field. Below a critical carrier density n_c ranging from 0.5-1.5 * 10^13/cm^2, LaAlO3-SrTiO3…

The group IV-VI compound SnSe, with an orthorhombic lattice structure, has recently attracted particular interest due to its unexpectedly low thermal conductivity and high power factor, showing great promise for thermoelectric applications.…

X-ray and electron diffraction measurements on the metal-insulator (M-I) transition compound PrRu$_4$P$_{12}$ have revealed the emergence of a periodic ordering of charge density around the Pr atoms. It is found that the ordering is…

Silicon (Si) anodes attract a lot of research attention for their potential to enable high energy density lithium-ion batteries (LIBs). Many studies focus on nanostructured Si anodes to counteract deterioration. In this work, we model LIBs…

The effect of the nitrided layer introduced by NO annealing on the electronic structure and carrier scattering property of the 4H-SiC(0001)/SiO$_2$ interface is investigated by the density functional theory calculation using the interface…

Molecular electronics on silicon has distinct advantages over its metallic counterpart. We describe a theoretical formalism for transport through semiconductor-molecule heterostructures, combining a semi-empirical treatment of the bulk…

We experimentally investigate transport properties of a hybrid structure, which consists of a thin single crystal SnSe flake on a top of 5~$\mu$m spaced Au leads. The structure initially is in highly-conductive state, while it can be…

We investigate the thickness-dependent electronic structure of ultrathin SrIrO$_3$ and discover a transition from a semimetallic to a correlated insulating state below 4 unit cells. Low-temperature magnetoconductance measurements show that…

Pressure induced isostructural insulator to metal transition for SmS is characterised by the presence of an intermediate valence state at higher pressure which cannot be captured by the density functional theory. As a direct outcome of…

We report on the design and demonstration of ${\beta}-(Al_{0.18}Ga_{0.82})_2O_3/Ga_2O_3$ modulation doped heterostructures to achieve high sheet charge density. The use of a thin spacer layer between the Si delta-doping and heterojunction…

Employing density functional theory-based methods, we investigate monolayer and bilayer structures of hexagonal SnS$_{2}$, which is recently synthesized monolayer metal dichalcogenide. Comparison of 1H and 1T phases of monolayer SnS$_{2}$…

We use synchrotron x-ray diffraction and electrical transport under pressure to probe both the magnetism and the structure of single crystal NiS2 across its Mott-Hubbard transition. In the insulator, the low-temperature antiferromagnetic…