相关论文: The Small Unit Cell Reconstructions of SrTiO3 (111…
A new superstructure of layered pristine LiNiO2 (LNO) was obtained optimizing a large supercell of the 166 space group, the one observed experimentally by XRD, and relaxing both cell parameters and internal positions. The crystal structure…
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…
Catalytic conversion of CO$_2$ into useful chemicals is an attractive alternative to expensive physical carbon sequestration methods. However, this approach is challenging because current chemical conversion methods employ high temperatures…
The evolution of titanyl-phthalocyanine (TiOPc) thin films on Ag(111) has been investigated using IRAS, SPA-LEED and STM. In the (sub)monolayer regime various phases are observed that can be assigned to a 2D gas, a commensurate and a…
Defects in the rutile TiO${}_2$ structures have been extensively studied, but the intrinsic defects of the oxygen deficient Ti${}_n$O${}_{2n-1}$ phases have not been given the same amount of consideration. Those structures, known as…
The Work function (f)is fundamental for chemistry and electronics. Additionally, f can be used to examine the validity of the theoretical surfaces by comparing it with experimental f, even in the absence of long-range orders. In the…
Using a linear combination of atomic orbitals approach, we report a systematic comparison of various Density Functional Theory (DFT) and hybrid exchange-correlation functionals for the prediction of the electronic and structural properties…
The electronic structure of SrTiO3(001) surfaces was studied using scanning tunneling spectroscopy and density-functional theory. With high dynamic range measurements, an in-gap transition level was observed on SrO-terminated surfaces, at…
Ab initio calculations based on the density-functional pseudopotential approach have been used to study the fully relaxed structure, the electron distribution and the electronic density of states of (001) terraces, steps, corners and…
In recent years, methods have been developed that allow first-principles electronic-structure calculations to be carried out under conditions of fixed electric field. For some purposes, however, it is more convenient to work at fixed…
The discovery of high-mobility two-dimensional electron gas and low carrier density superconductivity in multiple SrTiO$_3$-based heterostructures has stimulated intense interest in the surface properties of SrTiO$_3$. The recent discovery…
The low-index surfaces of Au and Pt all tend to reconstruct, a fact that is of key importance in many nanostructure, catalytic, and electrochemical applications. Remarkably, some significant questions regarding their structural energies…
We report on a combined scanning tunneling microscopy and density functional theory calculation study of the SrTiO3(110)-(4 x 1) surface. It is found that antiphase domains are formed along the [1-10]-oriented stripes on the surface. The…
In this work, we employ hybrid and generalized gradient approximation (GGA) level density functional theory (DFT) calculations to investigate the convergence of surface properties and band structure of rutile titania (TiO$_2$) nanoparticles…
A Gaussian Approximation Potential (GAP) was trained using density-functional theory data to enable a global geometry optimization of low-index rutile IrO2 facets through simulated annealing. Ab initio thermodynamics identifies (101) and…
X-ray diffraction studies showed that the structure of (Sr$_{1-x}$Pr$_x$)TiO$_3$ solid solutions at 300 K changes from the cubic $Pm3m$ to the tetragonal $I4/mcm$ with increasing $x$. The analysis of XANES and EXAFS spectra of the solid…
In this work, we investigate and compare the electronic structures of SrTiO3 and KTaO3 under ultraviolet (UV) light induced electron doping. Using angle-resolved photoemission spectroscopy (ARPES), the evolution of the surface electronic…
Using quasiparticle self-consistent $GW$ calculations, we re-examined the electronic structure of Sr$_2$RuO$_4$ and SrRuO$_3$. Our calculations show that the correlation effects beyond the conventional LDA (local density approximation) and…
A mixed basis approach based on density functional theory is employed for low dimensional systems. The basis functions are taken to be plane waves for the periodic direction multiplied by B-spline polynomials in the non-periodic direction.…
SrTiO$_3$ (STO) is the substrate of choice to grow oxide thin-films and oxide heterojunctions, which can form quasi-two-dimensional electronic phases that exhibit a wealth of phenomena, and, thus, a workhorse in the emerging field of…