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The material BaBiO$_{3}$ is known for its insulating character. However, for thin films, in the ultra-thin limit, metallicity is expected because BaBiO$_{3}$ is suggested to return to its undistorted cubic phase where the oxygen octahedra…

Topological insulators are a new class of insulators with conducting surface state. Most of the topological insulators are chalcogenides, where a tiny amount of chalcogen vacancy destroys the predicted bulk insulating state and results in a…

It has been demonstrated in previous experimental and computational work that doping CeO2 with transition metals is an effective way of tuning its properties. However, each previous study on CeO2 doping has been limited to a single or a few…

We demonstrate experimentally a chemical codoping approach that would simultaneously narrow the band gap and control the band edge positions of oxide semiconductors. Using TiO2 as an example, we show that a sequential doping scheme with…

We investigate the band structure of BaBiO$_{3}$, an insulating parent compound of doped high-$T_{c}$ superconductors, using \emph{in situ} angle-resolved photoemission spectroscopy on thin films. The data compare favorably overall with…

Could electrons stabilize ferroelectric polarization in unpolarized system? Basically, electron doping was thought to be contrary to polarization due to the well-known picture that the screening effect on Coulomb interaction diminishes…

Through a combination of thin film growth, hard X-ray photoelectron spectroscopy (HAXPES), scanning transmission electron microscopy/electron energy loss spectroscopy (STEM/EELS), magneto-transport measurements, and transport modeling, we…

Ordinary doping by electrons (holes) generally means that the Fermi level shifts towards the conduction band (valence band) and that the conductivity of free carriers increases. Recently, however, some peculiar doping characteristics were…

Ab-initio calculations have been performed to study the geometry and electronic structure of boron (B) and nitrogen (N) doped graphene sheet. The effect of doping has been investigated by varying the concentrations of dopants from 2 % (one…

A comparative study of the electrical and optical properties has been done on 3d-doped TiO$_2$. Ti$_{1-x}$M$_x$O$_2$ (M= Sc, V, Cr, Mn, Fe, Co, Ni, Cu, Zn) powder and its corresponding pellets, with doping concentration $x= 0.05$. The…

The evolution of the electronic structures of strongly correlated insulators with doping has long been a central fundamental question in condensed matter physics; it is also of great practical relevance for applications. We have studied the…

In this work, we find by means of first principle calculations a new physical mechanism to generate a two dimensional electron gas, namely, the breaking of charge ordering at the surface of a charge ordered semiconductor due to the…

We report on \textit{ab initio} electronic structure simulations of Li$_2$O$_2$, where 1.6% of lithium atoms are substituted by silicon. It is demonstrated that this leads to the formation of conducting impurity states in the band gap of…

With the motive of unraveling the origin of native vacancy induced magnetization in ferroelectric perovskite oxide systems, here we explore the consequences of electronic structure modification in magnetic ordering of oxygen deficient…

BaBiO3 is a prototype ``charge ordering system'' forming interpenetrating sublattices with nominal valence Bi(3+) and Bi(5+). It can also be regarded as a three-dimensional version of a Peierls insulator, the insulating gap being a…

Resistive random access memories are promising for non-volatile memory and brain-inspired computing applications. High variability and low yield of these devices are key drawbacks hindering reliable training of physical neural networks. In…

By means of first-principles density-functional theory (DFT) calculations, we perform a comparative analysis of the electronic and magnetic properties of transition metal-doped TiO$_2$. The electronic band gaps of Ti$_x$M$_{1-x}$O$_2$,…

We report density functional calculations based on local density approximation (LDA) of the properties of doped barium bismuthates. Using linear-response approach developed in the framework of the linear muffin-tin-orbital method the phonon…

In this work, the electronic and optical properties of a Nitrogen (N) or a Boron (B) doped BeO monolayer are investigated in the framework of density functional theory. It is known that the band gap of a BeO monolayer is large leading to…

We address one of the main challenges to TiO2-photocatalysis, namely band gap narrowing, by combining nanostructural changes with doping. With this aim we compare TiO2's electronic properties for small 0D clusters, 1D nanorods and…