相关论文: Does a pristine, unreconstructed SrTiO$_3$(001) su…

Perovskites with tunable and switchable polarization hold immense promise for unlocking novel functionalities. Using density-functional theory, we reveal that intrinsic defects can induce, enhance, and control polarization in…

Determining the finite temperature structure of the hybrid perovskite MAPbI3 is a challenge for both experimental and theoretical methods. A very powerful computational method that can resolve the atomic structure is molecular dynamics…

We have conducted a detailed microscopic investigation of [LaNiO3(1 u.c.)/LaAlO3(1 u.c.)]N superlattices grown on (001) SrTiO3 and LaAlO3 to explore the influence of polar mismatch on the resulting electronic and structural properties. Our…

A first-principles derived approach is combined with the inverse Monte Carlo technique to determine the atomic orderings leading to prefixed properties in Pb(Sc_{0.5}Nb_{0.5})O_{3} perovskite alloy. We find that some arrangements between Sc…

The availability of low-index rutile TiO2 single crystal substrates with atomically flat surfaces is essential for enabling epitaxial growth of rutile transition metal oxide films. The high surface energy of the rutile (001) surface often…

SrTiO$_3$ thin films were used as a model system to study the effects of strain and epitaxial constraint on structural phase transitions of perovskite films. The basic phenomena revealed will apply to a variety of important structural…

Atomically resolved scanning tunneling microscopy (STM) and x-ray photoelectron spectroscopy (XPS) are used to gain atomic-scale insights into the heteroepitaxy of lanthanum-strontium manganite (LSMO, La$_{1-x}$Sr$_x$MnO$_{3-{\delta}}$, $x$…

Transition metal oxides, which have a perovskite structure, have received much attention in recent decades. This is because of the very suitable properties that can be used in various industries. One of the fields where the properties of…

SrTiO$_{3}$ is known to be an incipient ferroelectric. It is thought that ferroelectric stability in SrTiO$_{3}$ is suppressed by a delicate competition with quantum fluctuation and antiferrodistortion. The ferroelectric phase can, however,…

Recent experimental studies have shown that well-annealed, unstrained Si(105) surfaces appear disordered and atomically rough when imaged using scanning tunnelling microscopy (STM). We construct new models for the Si(105) surface that are…

The discovery of high temperature superconductivity in cuprates was possible only through an intimate knowledge of perovskite oxides which have been synthesized and characterized for decades at the IBM in the Z\"urich laboratoty. Especially…

Defects introduced to the surface of Bi(111) break the translational symmetry and modify the surface states locally. We present a theoretical and experimental study of the 2D defects on the surface of Bi(111) and the states that they…

Solid solutions of (1-x)LaFeO3-(x)PbTiO3 (0<x<1) have been prepared by conventional solid-state reaction. These complex perovskites have been studied by means of X-ray (XRPD) and neutron powder (NPD) diffraction, complemented with…

High entropy oxides (HEOs) are a class of materials, containing equimolar portions of five or more transition metal and/or rare-earth elements. We report here about the layer-by-layer growth of HEO…

We characterized the formation of vacancies at a surface slab model and contrasted the results with the bulk of lead-halide perovskites using cubic and tetragonal CsPbI$_3$ as representative structures. The defect-free CsI-terminated (100)…

A large variety of perovskite oxide superconductors are known, including some of the most prominent high-temperature and unconventional superconductors. However, superconductivity among the oxidation state inverted material class, the…

A defect model involving cation and anion vacancies and anti-site defects is proposed that accounts for the non-stoichiometry of multi-valent $A$-site Na$_{0.5}$Bi$_{0.5}$TiO$_3$ based perovskite oxides with $ABO_3$ composition. A series of…

Atomic and electronic structures of TiO_2(110) surface with possible adsorptional, substitutional and interstitial Au or Pt elemental impurities at full and one-sixth monolayer concentrations were investigated by density functional theory…

The surface reconstruction of SrTiO$_3$(110) is studied with scanning tunneling microscopy and density functional theory (DFT) calculations. The reversible phase transition between (4$\times$1) and (5$\times$1) is controlled by adjusting…

Here, we report the existence of large remnant polarization and dielectric constant in PbTiO3 buffered polycrystalline (BiFeO_3)_{1-x} (PbTiO_3)_x thin films of composition x = 0.25, 0.30 and 0.35 around the morphotropic phase boundary. The…