Related papers: Polarons formation in Bi-deficient BaBiO$_3$
We report transport properties of single-crystalline Pd$_{3}$Bi$_{2}$S$_{2}$, which has been predicted to host an unconventional electronic phase of matter beyond three-dimensional Dirac and Weyl semimetals. Similar to several topological…
Lead-free perovskite materials have emerged as key players in optoelectronics, showcasing exceptional optical and electronic properties, alongside being environmentally friendly and non-toxic elements. Recently, among studied perovskite…
The electronic, elastic, structural, thermoelectric and optical parameters of the Pb-based cubic perovskites $PbREO_3\; (RE=Ce,\; Gd,\; Nd)$ were calculated using the WIEN2k Package. The mechanical optimization and structural stabilities…
Perovskite oxides are promising for energy and quantum technologies, but wide-gap hosts such as NaAlO3 suffer from deep-UV absorption and limited carrier transport. Using first-principles GGA+U+SOC calculations, we investigate Eu3+-, Gd3+-,…
In recent years, metal halide perovskites have generated tremendous interest for optoelectronic applications and their underlying fundamental properties. Due to the large electron-phonon coupling characteristic of soft lattices,…
The synthesis and physical properties of the double perovskite (DP) compound Ba2CdReO6 with the 5d1 electronic configuration are reported. Three successive phases originating from a spin-orbit-entangled Jeff = 3/2 state, confirmed by the…
Structural stability, electronic structure and optical properties of CH3NH3BaI3 hybrid perovskite is examined both from theory as well as experiment. Solution-processed thin films of CH3NH3BaI3 exhibited a high band gap of approximately…
In the search for stable lead (Pb) free perovskites, Vacancy ordered double perovskite (VODP), A$_2$BX$_6$ has emerged as a promising class of materials for solar harvesting owing to their nontoxicity, better stability, and unique…
Potassium tantalate KTaO3 is a cubic, paraelectric perovskite ceramic that exhibits surprising ductility at room temperature as most recently reported. Much like strontium titanate (SrTiO3), plastic deformation is accommodated by…
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…
Hybrid transition metal oxides continue to attract attention due to their multiple degrees of freedom ($e.g.$, lattice, charge, spin, and orbital) and versatile properties. Here we investigate the magnetic and electronic properties of the…
We investigate the variation of the spontaneous ferroelectric polarization with epitaxial strain for BaTiO$_3$, PbTiO$_3$, LiNbO$_3$, and BiFeO$_3$ using first principles calculations. We find that while the strain dependence of the…
Ferroic transition metal oxides, which exhibit spontaneous elastic, electrical, magnetic or toroidal order, exhibit functional properties that find use in ultrastable solid-state memories to sensors and medical imaging technologies. To…
BaSnO$_3$ exhibits the highest carrier mobility among perovskite oxides, making it ideal for oxide electronics. Collective charge carrier oscillations, plasmons, are expected to arise in this material, thus providing a tool to control the…
A theoretical model for excitons confined in layered metal halide perovskites is presented. The model accounts for polaronic effects, dielectric and quantum confinement by means of effective mass theory, image charges and Haken potentials.…
The class of antiperovskite compounds $A_3B$O ($A$ = Ca, Sr, Ba; $B$ = Sn, Pb) has attracted interest as a candidate 3D Dirac system with topological surface states protected by crystal symmetry. A key factor underlying the rich electronic…
ABO3 perovskite multiferroic La0.5Bi0.5Mn0.5Fe0.5O3.09 where the B-site cations is responsible for the magnetic properties and the A-site cation with lone pair electron is responsible for the ferroelectric properties was synthesized at…
Layered perovskite-based compounds offer a range of unconventional properties enabled by their naturally anisotropic structure. While most renowned for the superconductivity observed in the Ruddlesden-Popper phases, many of these layered…
In polarizable materials, electronic charge carriers interact with the surrounding ions, leading to quasiparticle behaviour. The resulting polarons play a central role in many materials properties including electrical transport, optical…
Despite its simple structure and low degree of electronic correlation, SrTiO$_3$ (STO) features collective phenomena linked to charge transport and, ultimately, superconductivity, that are not yet fully explained. Thus, a better insight in…