相关论文: Drastic changes of electronic structure and crysta…

Transition metal perovskite oxides display a variety of emergent phenomena which are tunable by tailoring the oxygen octahedral rotation. SrRuO$_3$, a ferromagnetic perovskite oxide, is well-known to have various atomic structures and…

A novel Ti3+-based thiospinel ZnTi2S4 is successfully synthesized via a low-temperature ion-exchange reaction. ZnTi2S4 shows a signature of metallic ground state evidenced by a contribution of conduction electrons in the heat capacity and…

This study investigated the electronic structure of SrTi$_{1-x}$V$_x$O$_3$ (STVO) thin films, which are solid solutions of strongly correlated transparent conductive oxide (TCO) SrVO$_3$ and oxide semiconductor SrTiO$_3$, using ${in situ}$…

Understanding the response of ceramics operating in extreme environments is of interest for a variety of applications. Ab initio molecular dynamic simulations have been used to investigate the effect of structure and $B$-site (=Ti, Zr)…

A first-principles atomic orbital-based electronic structure method is used to investigate the low index surfaces of rutile Titanium Dioxide. The method is relatively cheap in computational terms, making it attractive for the study of oxide…

Metal-insulator transition materials such as NbO2 have generated much excitement in recent years for their potential applications in computing and sensing. NbO2 has generated considerable debate over the nature of the phase transition, and…

The electronic structure, linear and nonlinear optical properties have been calculated for CuInX2 (X=S, Se, Te) chalcopyrite-structure single crystals using the state-of-the-art full potential linear augmented plane wave (FP-LAPW) method.…

We investigate the nature and origin of the metal-insulator transition in Sr2Ru1-xTixO4 as a function of increasing Ti content (x). Employing detailed core, valence, and conduction band studies with x-ray and ultraviolet photoelectron…

We present here results of our first principles studies of the sulfur doping effects on the electronic and geometric structures of graphitic carbon nitride (g-C3N4). Using the Ab initio thermodynamics approach combined with some kinetic…

In van der Waals materials, coupling between adjacent layers is weak, and consequently interlayer interactions are weakly screened. This opens the possibility to profoundly modify the electronic structure, e.g., by applying electric fields…

The electronic energy structures and magnetic properties of iron-based compounds with group VI elements (FeTe, BiFeO$_3$, SrFe$_{12}$O$_{19}$ and SrCoTiFe$_{10}$O$_{19}$) are studied using the density functional theory (DFT) methods.…

The 3-dimensional orientation of La atom modulations has been mapped in two thin films of La2CoMnO6 grown on SrTiO3 and LSAT ([La,Sr,Al,Ta] oxide) using a 4D-scanning transmission electron microscopy (4D-STEM) method based on the recently…

We present a combined experimental and theoretical study of the electronic structure of the intermetallic compound TiGePt by means of photoelectron spectroscopy, x-ray absorption spectroscopy and fullpotential band structure calculations.…

We have performed photoemission and soft x-ray absorption studies of pyrochlore-type Ru oxides, namely, the filling-control system Sm$_{2-x}$Ca$_x$Ru$_2$O$_7$ and the bandwidth-control system Sm$_{2-x}$Bi$_x$Ru$_2$O$_7$, which show…

Divalent tin oxides have attracted considerable attention as novel p-type oxide semiconductors, which are essential for realizing future oxide electronic devices. Recently, p-type Sn2Nb2O7 and SnNb2O6 were developed; however, enhanced hole…

The hole doped Si(111)(2root3x2root3)R30(degrees)-Sn interface exhibits a symmetry-breaking insulator-insulator transition below 100 K that appears to be triggered by electron tunneling into the empty surface-state bands. No such transition…

The structural, elastic, electronic and optical (x = 0) properties of doped Sn1-xBixO2 and Sn1-xTaxO2 (0 \leq x \leq 0.75) are studied by using the first-principles pseudopotential plane-wave method within the local density approximation.…

Large bandgap insulators are considered promising for applications such as photocatalysts, dielectric resonators and interference filters. Based on synchrotron X-ray diffraction, diffuse reflectance measurement and density functional…

Cation disorder is an important design criterion for technologically relevant transition-metal (TM) oxides, such as radiation-tolerant ceramics and Li-ion battery electrodes. In this letter, we use a combination of first-principles…

The electronic structure of Na2Ti2Sb2O, a parent compound of the newly discovered titanium-based oxypnictide superconductors, is studied by photon energy and polarization dependent angle-resolved photoemission spectroscopy (ARPES). The…