相关论文: Crystal structure, local structure, and defect str…

Higher OH concentration is identified in tetragonal barium titanate (BaTiO$_3$) nanorods synthesized by a hydrothermal method with 10 vol% ethylene glycol solvent [Inada, M. $et$ $al$. $Ceram.$ $Int.$ $2015$, $41$, 5581-5587]. This is…

Dislocations in perovskite oxides have important impacts on their physical and chemical properties, which are determined by their unique atomic environments. In the present study, the structure of dislocations in a 10{\deg} low-angle grain…

Up to now the crystallographic structure of the magnetoelectric perovskite EuTiO3 was considered to remain cubic down to low temperature. Here we present high resolution synchrotron X-ray powder diffraction data showing the existence of a…

X-ray absorption spectroscopy measurements in Pr0.5Ca0.5CoO3 were performed at the Pr M4,5, Pr L3, and Ca L2,3 absorption edges as a function of temperature below 300 K. Ca spectra show no changes down to 10 K while a noticeable thermally…

A heterostructure of Ba$_{1-x}$Sr$_x$TiO$_3$/La$_{1.1}$Sr$_{0.9}$NiO$_3$ /SrTiO$_3$ has been analysed by magnetic sector secondary ion mass spectrometry (SIMS). The stoichiometry parameter $x$ of the top layer was made varying continuously…

The diverse functionality emerging at oxide interfaces calls for a fundamental understanding of the mechanisms and control parameters of electronic reconstructions. Here, we explore the evolution of electronic phases in…

Designing and understanding functional electronic and magnetic properties in perovskite oxides requires controlling and tuning the underlying crystal lattice. Here we report the structure, including oxygen and cation positions, of a…

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…

The crystal structure of the candidate topological superconductor Cu$_x$Bi$_2$Se$_3$ was studied by single-crystal neutron diffraction using samples obtained by inserting the Cu dopant electrochemically. Neither structural refinements nor…

In this report, the optical properties of Ta doped SrTiO3 (STO) due to its potential in transparent conducting oxides (TCOs) is explored by a combination of theoretical studies based on density functional theory and spectroscopic…

We report the growth of large high quality crystals of the frustrated magnet, Pr2Zr2O7 by the floating zone technique. Several crystals have been produced starting with varying levels of excess of Pr6O11 to compensate for the loss of Pr2O3…

The structural details in Pr1-xSrxFeAsO (1111) superconducting system are analyzed using data obtained from synchrotron X-ray diffraction and the structural parameters are carefully studied as the system is moving from non-superconducting…

We investigated the crystal structure and lattice excitations of the ternary intermetallic stannide Ca3Ir4Sn13 using neutron and x-ray scattering techniques. For T > T* ~ 38 K the x-ray diffraction data can be satisfactorily refined using…

Grain boundaries (GBs) in complex oxides play critical roles in governing their functional properties, which are intrinsically linked to their three-dimensional (3D) atomic configurations and local chemical environments that can deviate…

This paper reviews and summarizes the recent first-principles theoretical studies of the structural stability, electronic structure, optical and magnetic properties of nonmetal-doped TiO$_2$. The first section presents a comparison study of…

Sub-nanometer aqueous clusters containing a single trivalent metal cation can exhibit charge-induced structural instabilities. Here, we present computational evidence that clusters containing a single \ce{Fe^{3+}}, \ce{Lu^{3+}}, or…

We report the single-crystal X-ray analysis of the structure of the pyrochlore oxide superconductor KOs$_2$O$_6$. The structure was identified as the $\beta$-pyrochlore structure with space group $Fd\bar{3}m$ and lattice constant $a$ =…

In the context of the search for environment-respectful, lead- and bismuth- free chemical compounds for devices such as actuators, SnTiO3 (ST) is investigated from first principles within DFT. Full geometry optimization provides a stable…

Oxide heterointerfaces constitute a rich platform for realizing novel functionalities in condensed matter. A key aspect is the strong link between structural and electronic properties, which can be modified by interfacing materials with…

Composition-dependent structural and polar properties of epitaxial short-period CaTiO_3/SrTiO_3/BaTiO_3 superlattices grown on a SrTiO_3 substrate are investigated with first-principles density-functional theory computational techniques.…