Related papers: High-pressure study of X-ray diffuse scattering in…
We report the thermoelectric properties of polycrystalline samples of Ca3Pb1-xBixO (x = 0, 0.1, 0.2) and Ca3SnO, both crystallizing in a cubic antiperovskite-type structure. The Ca3SnO sample shows metallic resistivity and its…
Recent realizations of ultrathin freestanding perovskite oxides offer a unique platform to probe novel properties in two-dimensional oxides. Here, we observed a giant flexoelectric response in freestanding BiFeO3 and SrTiO3 in their bent…
One-dimensional organo-metal halide Perovskite (CH3NH3PbI3) nanorods whose diameter and length are dictated by the inner size of porous silicon nanotube templates have been grown, characterized and compared to bulk perovskites in the form…
Antiperovskite derivatives have emerged as promising candidates for optoelectronic applications. However, due to the significant computational cost, their excitonic and polaronic properties remain underexplored despite being critical for…
Thin films of zirconium-rich perovskites Pb1-3x/2 Lax Zr0.65 Ti0.35O3 (PLZT; x=0.095) were studied using X-ray absorption near-edge structure (XANES) spectroscopy. Is shown, that slow crystallization of the system is accompanied by partial…
Layers of perovskites, found in 3D materials, 2D heterostructures, and nanotubes, often distort from high symmetry to facilitate dipole polarisation that is exploitable in many applications. Using density-functional theory calculations,…
We predict a new candidate high-temperature high-pressure structure of FeSiO$_3$ with space-group symmetry Cmmm by applying an evolutionary algorithm within DFT+U that we call post-perovskite II (PPv-II). An exhaustive search found no other…
The ultrafast dynamics of the antiferrodistortive (AFD) phase transition in perovskite SrTiO3 is monitored via time-domain Brillouin scattering. Using femtosecond optical pulses, we induce a thermally driven tetragonal-to-cubic structural…
Centrosymmetric compounds which host three-dimensional topological spin structures comprise a distinct subclass of materials in which multiple-$\mathbf{q}$ magnetic order is stabilized by anisotropy and bond frustration in contrast to the…
We have performed detailed first-principles calculations to determine the eigenvectors of the zone-center modes of hexagonal BaTiO3 and shown that the experimentally relevant low-energy modes (including the non-polar instability) can be…
Mixed-halide perovskites offer a route to enhance phase stability and modify optoelectronic properties. Here, we use large-scale molecular dynamics simulations with a reactive force field to investigate defects in…
A complete mapping in the Brillouin zone of the structural instability associated with the ferroelectric phase transitions of KNbO$_3$ has been obtained by first-principles calculations using an LAPW linear response approach. The wavevector…
The size dependence of the ferroelectric properties of BaTiO$_3$ nanowires is studied from first-principles. We show that the ferroelectric distortion along the wire axis disappears below a critical diameter of about 1.2 nm. This…
In the present study, structural changes due to gradual doping of Sr in BaTiO3 were investigated by both x-ray and neutron powder diffraction techniques. Ba1-xSrxTiO3 (x=0.0, 0.5 and 1.0) samples were synthesized by PVA evaporation method…
We report on far infrared measurements on Zn and Si doped crystals of the spin-Peierls compound CuGeO3. Zn doping has the effect of introducing several new absorption lines, polarized in the ab-plane, between 5 and 55 cm-1. The intensity of…
As they combine decent mobilities with extremely long carrier lifetimes, organic-inorganic perovskites have opened a whole new field in opto\-electronics. Measurements of their underlying electronic structure, however, are still lacking.…
The Fe^{4+}-containing cubic perovskite phase SrFeO_3-x is of interest both for its high-temperature, oxygen-conducting properties as a solid oxide fuel cell component, and at low temperatures, where it exhibits a plethora of helical…
We report on XANES and EXAFS measurements of SmNiO3 from 20 K to 600 K and up to 38 GPa at the Ni K- and Sm L3- edges. A multiple component pre- Ni K-edge tail is understood originating from 1s transitions to 3d-4p states while a post-edge…
Constant-pressure constant-temperature {\it ab initio} molecular dynamics simulations at high temperatures have been used to study MgSiO$_3$ liquid, the major constituent of the Earth's lower mantle to conditions of the Earth's core-mantle…
We investigate energetically favorable structures of ABO$_2$N oxynitrides as functions of pressure and strain via swarm-intelligence-based structure prediction methods, DFT lattice dynamics and first-principles molecular dynamics. We…