Related papers: Complementary ab initio and X-ray nano-diffraction…
The equilibrium structure and functional properties exhibited by brownmillerite oxides, a family of perovskite-derived structures with alternating layers of $B$O$_6$ octahedra and $B$O$_4$ tetrahedra, viz., ordered arrangements of oxygen…
Using density functional theory within the local spin density approximation, structural, electronic and magnetic properties of SRO are investigated. We examine the magnitude of the orthorhombic distortion in the ground state and also the…
We have utilized neutron powder diffraction to probe the crystal structure of layered Na$_{x}$CoO$_{2}$ near the half doping composition of $x=$0.46 over the temperature range of 2 to 600K. Our measurements show evidence of a dynamic…
The crystal structure of SmFeAsO has been investigated by means of Rietveld refinement of high resolution synchrotron powder diffraction data collected at 300 K and 100 K. The compound crystallizes in the tetragonal P4/nmm space group at…
The electronic structure of Sr0.35CoO2, structurally analogous to the layered NaxCoO2, has been evaluated using the local spin density approximation (LSDA). We find that evident c-dispersions appear in both the e'g and a1g Co-derived bands,…
We report on the crystallographic information such as lattice parameters, atomic positions, bond lengths and angles, and local crystalline distortion size and mode of single-crystal YCrO$_3$ compound by a high-resolution synchrotron X-ray…
In this paper, we present ab initio computer models of Cu-doped amorphous Ta2O5 , a promising candidate for Conducting Bridge Random Access Memory (CBRAM) memory devices, and study the structural, electronic, charge transport and…
Lithium doped sodium niobate is an ecofriendly piezoelectric material that exhibits a variety of structural phase transitions with composition and temperature. We have investigated the phase stabilities of an important composition…
Single-layer TaS$_2$ is epitaxially grown on Au(111) substrates. The resulting two-dimensional crystals adopt the 1H polymorph. The electronic structure is determined by angle-resolved photoemission spectroscopy and found to be in excellent…
Controlling material properties by modulating the crystalline structure has been attempted using various techniques, e.g., hydrostatic pressure, chemical pressure, and epitaxy. These techniques succeed to improve properties and achieve…
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…
The atomic configuration of phases and their interfaces is fundamental to materials design and engineering. Here, we unveil a transition metal oxide interface, whose formation is driven by energetic influences - epitaxial tensile strain…
Reduced transmon qubit $T_1$ coherence times have been linked to the amorphous oxide layers formed by thin film capacitors during processing. Because Ta or Ta capped Nb capacitors exhibit overall superior qubit performance to those…
We use ab initio density functional calculations to study the formation and structural as well as thermal stability of cellular foam-like carbon nanostructures. These systems with a mixed $sp^2/sp^3$ bonding character may be viewed as…
Magnetization, susceptibility, specific heat, resistivity, neutron and x-ray diffraction have been used to characterize the properties of single crystalline CaFe2-xNixAs2 as a function of Ni doping for x varying from 0 to 0.1. The combined…
The surfaces of metal oxides often are reconstructed with a geometry and composition that is considerably different from a simple termination of the bulk. Such structures can also be viewed as ultrathin films, epitaxed on a substrate. Here,…
The structure-property relation of nanostructured Al-doped ZnO thin films has been investigated in detail through a systematic variation of structure and morphology, with particular emphasis on how they affect optical and electrical…
Epitaxially strained LaCoO3 (LCO) thin films were grown with different film thickness, t, on (001) oriented (LaAlO3)0.3(SrAl0.5Ta0.5O3)0.7 (LSAT) substrates. After initial pseudomorphic growth the films start to relieve their strain partly…
The family of titanium oxide superconductors exhibits many intriguing phenomena comparable to cuprates and iron pnictides/chalcogenides, and thus provides an ideal platform to contrastively study the unconventional pairing mechanism of…
The crystal structure of the new superconductor UTe2 has been investigated for the first time at low temperature (LT) of 2.7 K, just closely above the superconducting transition temperature of about 1.7 K by single crystal neutron…