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Recently, the Pr-doped Ruddlesden-Popper phase of bilayer nickelate La3Ni2O7 has been reported to exhibit a superconducting transition temperature (Tc) of 82.5 K and superconducting volume fraction of about 57 % at high pressure. However,…
Neutron single crystal diffraction and rotational anisotropy optical second harmonic generation data are presented resolving the nature of the structural distortion realized in electron-doped (Sr$_{1-x}$La$_x$)$_3$Ir$_2$O$_7$ with $x=0.035$…
{\alpha}-particle irradiated single-crystal isostructural oxide lattices (CmO2, AmO2, CeO2, UO2, NpO2, PuO2, ThO2) were modeled by molecular dynamics simulation method. Lattice parameter changes with IFP cation defects displayed exponential…
A series of MnxZn1-xO (x=0.03, 0.05) nanostructures have been grown via the solution based chemical spray pyrolysis technique. Electron beam induced modifications on structural, linear and nonlinear optical and surface morphological…
Using the DFT+dynamical mean-field theory approach we study the effects of electronic correlations and doping on the normal state electronic structure of the double-layer nickelate superconductor La$_3$Ni$_2$O$_7$ under pressure. In…
Over the last few years of the heyday of hybrid halide perovskites, so many metal cations additives have been tested to improve their optoelectronic properties that it is already difficult to find an element that has not yet been tried. In…
We have investigated the substitution effect of Eu on the superconductivity in La2-xEuxO2Bi3Ag0.6Sn0.4S6. Recently, we reported an observation of superconductivity at 0.5 K in a layered oxychalcogenide La2O2Bi3AgS6. The Sn doping at the Ag…
Traces of water can profoundly alter the dielectric response of functional oxides, yet such effects have remained largely unrecognized in systems where colossal dielectric behaviour has been widely reported. Here, we investigate the impact…
This study utilizes first-principles computational methods to comprehensively analyze the impact of A-site doping on the proton conduction properties of BaHfO$_3$. The goal is to offer theoretical support for the advancement of electrolyte…
Olivine-type LiFePO$_{4}$ is widely considered as a candidate for Li-ion battery electrodes, yet its applicability in the pristine state is limited due to poor ionic and electronic conduction. Doping can be employed to enhance the…
In the layered transition metal oxide LiNbO$_2$ the Nb$^{3+}$ ($4d^2$) ion is trigonal-prismatically coordinated with O ions, with the resulting crystal field leading to a single band system for low energy properties. A tight-binding…
First-principles density functional theory (DFT) calculations of Lu-H-N compounds reveal low-energy configurations of Fm$\overline{3}$m Lu$_{8}$H$_{23-x}$N structures that exhibit novel electronic properties such as flat bands, sharply…
The intriguing physics and rich application potential of strongly correlated first-row transition metal oxide compounds result from the complex interplay of several factors that influence the electronic structure. To shed light on the…
Crystallographic shear phases of niobium oxide form an interesting family of compounds that have received attention both for their unusual electronic and magnetic properties, as well as their performance as intercalation electrode materials…
We study from first principles two lanthanum silicate nitride compounds, LaSi$_{3}$N$_{5}$ and La$_{3}$Si$_{6}$N$_{11}$, pristine as well as doped with Ce$^{3+}$ ion, in view of explaining their different emission color, and characterising…
A comprehensive study of the structural, electronic, and optical properties of lead-free perovskites has been carried out by means of first principles method based on DFT. The calculations are performed for the compound of the type A2BX6…
The pyrochlore Eu$_2$Ir$_2$O$_7$ has recently attracted significant attention as a candidate Weyl semimetal. The previous reports on this compound unanimously show a thermally induced metal to insulator (MI) transition, concomitant with…
Hydrogen uptake in brownmillerite perovskites A2B2O5 offers an (electro)chemically accessible route to tune functional properties, but mechanistic understanding and design rules for hydrogen-responsive oxides remain limited. Here we employ…
We report the optical and dielectric properties in hafnium (Hf)-doped lithium niobate (LN) crystals. We investigated samples of congruent composition with various doping concentration varying from 0 to 8 mol%. The clamped and unclamped…
The electronic structure evolution of deficient halide perovskites with a general formula $(A,A')_{1+x}M_{1-x}X_{3-x}$ was investigated using the density functional theory. The focus is placed on characterization of changes in the band gap,…