Related papers: The electronic structures of TiO2/Ti4O7, Ta2O5/TaO…

The formation energies of the oxygen vacancy and titanium interstitial in rutile TiO2 were calculated by the screened exchange (sX) hybrid density functional method, which gives a band gap of 3.1 eV, close to the experimental value. The O…

We studied the oxygen vacancies($V_{O}$) in rutile TiO2 by using $G_0W_0$ approximation on top of GGA+$U$ as a method of choice to improve the gap. Since there is no extensive agreement regarding the characteristic of electron localization…

Insulator-to-metal transition in Ca$_{2}$RuO$_{4}$ has drawn keen attention because of its sensitivity to various stimulation and its potential controllability. Here, we report a direct observation of Fermi surface, which emerges upon…

The electronic structure of Ba$_2$Ti$_2$Fe$_2$As$_4$O, a newly discovered superconductor, is investigated using first-principles calculations based on local density approximations. Multiple Fermi surface sheets originating from Ti-3$d$ and…

Ionic liquid (IL) gating has emerged as a powerful tool to control the structural, electronic, optical, and magnetic properties of materials by driving ion motion at solid interfaces. In magneto-ionic systems, electric fields are used to…

The oxygen dopants are essential in tuning electronic properties of Bi$_2$Sr$_2$Ca$_{n-1}$Cu$_n$O$_{2n+4+\delta}$ superconductors. Here we apply the technique of scanning tunneling microscopy and spectroscopy to study the influence of…

We theoretically investigate a two-dimensional heterostructure composed of a topological insulator (TI) and a Mott insulator (MI), and clarify what kind of electronic states can be realized at the interface. By using inhomogeneous dynamical…

Strontium titanate, SrTiO3, a widely used substrate material for electronic oxide thin film devices, has provided many interesting features. In a combination with a similar oxide material, LaAlO3, it has recently received great interest. It…

With angle-resolved photoemission spectroscopy, we studied the electronic structure of TaFe$_{1.23}$Te$_3$, which is a two-leg spin ladder compound with a novel antiferromagnetic ground state. Quasi-two-dimensional Fermi surface is…

We present a tight binding description of electronic properties of the interface between LaAlO$_3$ (LAO) and SrTiO$_3$ (STO). The description assumes LAO and STO perovskites as sets of atomic layers in the $x$-$y$ plane, which are weakly…

The electronic and atomic structure of several $(1\times 1)$ terminations of the (110) polar orientation of SrTiO$_3$ surface are systematically studied by first-principles calculations. The electronic structure of the two stoichiometric…

Using ab-initio calculations within the framework of Density Functional Theory (DFT), atomic structures and electronic properties of MoS2/HfO2 interface are investigated. The impact of interfacial oxygen concentration on the MoS2/HfO2…

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 the electronic band structures and concomitant Fermi surfaces for a family of exfoliable tetradymite compounds with the formula $T_2$$Ch_2$$Pn$, obtained as a modification to the well-known topological insulator binaries…

A combined experimental and theoretical investigation of the electronic structure of the archetypal oxide heterointerface system LaAlO3 on SrTiO3 is presented. High-resolution, hard x-ray photoemission is used to uncover the occupation of…

First-principles calculations were performed to investigate the electronic structure and the Fermi surface of the newly discovered low-temperature superconductor: fluorine-doped WO3. We find that F doping provides the transition of the…

At interfaces between complex oxides it is possible to generate electronic systems with unusual electronic properties, which are not present in the isolated oxides. One important example is the appearance of superconductivity at the…

The electronic structures and topological properties of transition metal dipnictides $XPn_2$ ($X$=Ta, Nb; $Pn$=P, As, Sb) have been systematically studied using first-principles calculations. In addition to small bulk Fermi surfaces, the…

We present an ab initio study of the (001) interfaces between two insulating perovskites, the polar LaAlO3 and the nonpolar SrTiO3. We observe an insulating-to-metallic transition above a critical LaAlO3 thickness. We explain that the high…

Heterostructures of transition metal oxides (TMO) perovskites represent an ideal platform to explore exotic phenomena involving the complex interplay between the spin, charge, orbital and lattice degrees of freedom available in these…