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Understanding the mechanism of the heterojunction is an important step towards controllable and tunable interfaces for photocatalytic and photovoltaic based devices. To this aim, we propose a thorough study of a double heterostructure…
We report the existence of metallic two-dimensional electron gases (2DEGs) at the (001) and (101) surfaces of bulk-insulating TiO2 anatase due to local chemical doping by oxygen vacancies in the near-surface region. Using angle-resolved…
The conducting quasi-two dimensional electron system (q2DES) formed at the interface between LaAlO3 and SrTiO3 band insulators is confronting the condensed matter physics community with new paradigms. While the mechanism for the formation…
The dynamics of an F--center created by an oxygen vacancy on the $\mathrm{TiO_{2}(110)}$ rutile surface has been investigated using {\it ab initio} molecular dynamics. These simulations uncover a truly complex, time-dependent behavior of…
Using spin-assisted ab-initio random structure searches, we explore an exhaustive quantum phase diagram of archetypal interfaced Mott insulators, i.e. lanthanum-iron and lanthanum-titanium oxides. In particular, we report that the charge…
The metallic interface between two oxide insulators, such as LaAlO3/SrTiO3 (LAO/STO), provides new opportunities for electronics and spintronics. However, due to the presence of multiple orbital populations, tailoring the interfacial…
While recent experiments have found that at optimum doping for the highest critical temperature in HgBa$_2$CuO$_{4+y}$ (Hg1201) the oxygen interstitials (O-i) are not homogeneously distributed but form one-dimensional atomic wires, there…
The electronic structures of supercells of CeO$_{2-\delta}$ have been calculated within the Density Functional Theory (DFT). The equilibrium properties such as lattice constants, bulk moduli and magnetic moments are well reproduced by the…
Based on the first-principles calculations, we have investigated the geometry, binding properties, density of states and band structures of the novel superconductor LaFe1-xCoxAsO and its parent compounds with the ZrCuSiAs structure. We…
On the basis of ab-initio total-energy electronic-structure calculations, we find that interface localized electron states at the SiC/SiO$_2$ interface emerge in the energy region between 0.3 eV below and 1.2 eV above the bulk…
The deposition of a thin oxide layer at metal/semiconductor interfaces has been previously reported as a means of reducing contact resistance in 2D electronics. Using X-ray photoelectron spectroscopy with in-situ Ti deposition, we fabricate…
Functional oxides and hybrid structures with interfacial spin orbit coupling and the Rashba-Edelsterin effect (REE) are promising materials systems for thermal tolerance spintronic device applications. Here, we demonstrate efficient…
Electric field modulation analysis of thermopower (S) - carrier concentration (n) relation of a bilayer laminate structure composed of a 1.5-nm thick conducting layer, probably TinO2n-1 (n=2, 3,...) Magn\'eli phase, and rutile TiO2 was…
A detailed tight-binding analysis of the electron band structure of the CuO_2 plane of layered cuprates is performed within a sigma-band Hamiltonian including four orbitals - Cu3d_x^2-y^2, Cu4s, O2p_x, and O2p_y. Both the experimental and…
We perform generalized gradient approximation (GGA) simulations of interfaces between two Conductive Metal-Oxides (CMO, namely TaO and TiO) and cubic hafnium oxide ($HfO_2$) in the context of bilayer Resistive Random Access Memory (ReRAM)…
The Ti$_2$Ni and the related $\eta$-carbide structure are known to exhibit various intriguing physical properties. The Ti$_2$Ni structure with the cubic space group $Fd\bar{3}m$ is surprisingly complex, consisting of a unit cell with 96…
The dielectric breakdown at metal-oxide interfaces is a critical electronic device failure mechanism. Electronic tunneling through dielectric layers is a well-accepted explanation for this phenomenon. Theoretical band alignment studies,…
Metal-organic interfaces determine critical processes in organic electronic devices. The frontier molecular orbitals (highest occupied and lowest unoccupied molecular orbital, HOMO and LUMO) are crucial in determining charge-injection and…
In this work we study the electronic structure and magnetism of a TiO2 film grown on another non-magnetic oxide such as a LaAlO3 (001) substrate, concentrating on the role played by structural relaxation and oxygen vacancies. Using Density…
Motivated by the recently reported high-temperature superconductivity in the bilayer La$_3$Ni$_2$O$_7$ (LNO) under pressure, here we comprehensively study this system using {\it ab initio} techniques. The Ni $3d$ orbitals have a large…