Related papers: The electronic structures of TiO2/Ti4O7, Ta2O5/TaO…
Two-dimensional electron gas (2DEG) formed at the interface between two insulating oxides offers an opportunity for fundamental research and device applications. Binary alkaline earth metal oxides possess compatible lattice constants with…
Ferromagnetism and superconductivity are in most cases adverse. However, recent experiments reveal that they coexist at interfaces of LaAlO3 and SrTiO3. We analyze the magnetic state within density functional theory and provide evidence…
Magnetic exchange driven proximity effect at a magnetic insulator / topological insulator (MI/TI) interface provides a rich playground for novel phenomena as well as a way to realize low energy dissipation quantum devices. Here we report a…
First principles calculations were performed to study the ground state electronic properties of BaFeO3 (BFO) within the density functional theory (DFT). Adopting generalized gradient approximation (GGA) exchange and correlation functional…
Energy level alignment at solid-solvent interfaces is an important step in determining the properties of electrochemical systems. The positions of conduction and valence band edges of a semiconductor are affected by its environment. In this…
The tetragonal-to-orthorhombic phase transition at $T_s$, which precedes the antiferromagnetic phase transition at $T_N$ in many iron-based superconductors, is considered as one of the manifestations of electronic \textit{nematic} order. By…
By means of first-principles calculations? we have probed the peculiarities of the elecrtonic band structure and Fermi surface for the recently discovered layered superconductor LaO0.5F0.5BiSi2 in comparison with the parent phase LaOBiO2.…
Oxide heterostructures are of great interest both for fundamental and applicative reasons. In particular the two-dimensional electron gas at the LaAlO$_3$/SrTiO$_3$ or LaTiO$_3$/SrTiO$_3$ interfaces displays many different physical…
Amorphous metal oxide thin-film transistors (TFT) are fabricated using InOx-based semiconductors doped with TiO2, WO3 or SiO2. Although density of dopant is low in the film, change in the electrical properties showed strong dependence on…
The trade-off effect of the oxygen permeability and stability of oxygen transport membranes (OTMs) still exists in working atmospheres containing CO2. Herein, we reported a new series of 60…
Multilayer VO$_2$/TiO$_2$ nanostructures ($d^1$ - $d^0$ interfaces with no polar discontinuity) are studied with first principles density functional methods including structural relaxation. Quantum confinement of the {\it half metallic}…
This paper presents the comparative study of LDA calculated electronic structure of new isostructural to iron based systems superconductors (Sr,Ca)Pd2As2 with Tc about 1K and similar but structurally different system BaPd2As2. Despite…
There have existed for a long time a paradigm that TiO phases at ambient conditions are stable only if structural vacancies are available. Using an evolutionary algorithm, we perform an ab initio search of possible zero-temperature…
Understanding electronic properties of sub-stoichiometric phases of titanium oxide such as Magn\'eli phase Ti4O7 is crucial in designing and modeling resistive switching devices. Here we present our study on Magn\'eli phase Ti4O7 together…
Resistive switching devices herald a transformative technology for memory and computation, offering considerable advantages in performance and energy efficiency. Here we employ a simple and scalable material system of conductive oxide…
In recent years, striking discoveries have revealed that two-dimensional electron liquids (2DEL) confined at the interface between oxide band-insulators can be engineered to display a high mobility transport. The recognition that only few…
Polarization-controlled synchrotron radiation was used to map the electronic structure of buried conducting interfaces of LaAlO$_3$/SrTiO$_3$ in a resonant angle-resolved photoemission experiment. A strong dependence on the light…
Perovskite oxides exhibit a plethora of exceptional electronic properties, providing the basis for novel concepts of oxide-electronic devices. The interest in these materials is even extended by the remarkable characteristics of their…
We investigated the role of oxygen vacancy in n-type interface of LaAlO3 (LAO) overlayer on SrTiO3 (STO) (001) by carrying out density-functional-theory calculations. Comparing the total energies of the configurations with one vacancy in…
We carry out a systematic study of the electronic and magnetic structure of the ambient-pressure bilayer La$_3$Ni$_2$O$_7$. Employing the hybrid exchange-correlation functional, we show that the exchange-correlation pushes the bonding…