Related papers: Large isotropic negative thermal expansion above a…
Quantum fluctuations and related phase transitions are of current interest from the viewpoint of fundamental physics and technological applications. Quantum phase implies a region where the quantum fluctuations of energy scale $\hbar\omega$…
Ruthenium-based perovskite systems are attractive because their Structural, electronic and magnetic properties can be systematically engineered. SrRuO$_3$/SrTiO$_3$ superlattice, with its period consisting of one unit cell each, is very…
We demonstrate an approach for calculating temperature-dependent quantum and anharmonic effects with beyond density-functional theory accuracy. By combining machine-learned potentials and the stochastic self-consistent harmonic…
First-principles density functional calculations are performed within the local density approximation to study the electronic properties of SrZrO$_3$, an insulating 4d-perovskite, in its high-temperature cubic phase, above 1400 K, as well…
Topological quantum phase transitions intrinsically intertwine self-similarity and topology of many-electron wave-functions, and divining them is one of the most significant ways to advance understanding in condensed matter physics. Our…
We report the structural transformation of hexagonal Ba3YIr2O9 to a cubic double perovskite form (stable in ambient conditions) under an applied pressure of 8GPa at 1273K. While the ambient pressure (AP) synthesized sample undergoes…
Lead halide hybrid perovskites consist of an inorganic framework hosting a molecular cation located in the interstitial space. These compounds have been extensively studied as they have been identified as promising materials for…
We use molecular simulation to construct equilibrium phase diagrams for two recently introduced model materials with isotropic, soft-repulsive pair interactions designed to favor diamond and simple cubic lattice ground states, respectively,…
The thermoelectric properties of halide perovskites $\mathrm{CsMI_3}$ (M=Sn and Pb) are investigated from a combination of first-principles calculations and semiclassical Boltzmann transport theory by considering both the electron and…
By combining dielectric, specific heat, and magnetization measurements and high-resolution neutron powder diffraction, we have investigated the thermodynamic and magnetic/structural properties of the metastable orthorhombic perovskite…
A single crystal of lead-zirconate-titanate (PZT), composition Pb(Zr0.80Ti0.20)O3, was studied by polarized-Raman scattering as a function of temperature. Raman spectra reveal that the local structure deviates from the average structure in…
The perovskite oxide EuTiO3 (ETO) has attracted increased scientific interest due to its potential multiferroic properties and magnetic activity above and below its structural phase transition at TS=282K. Various experiments have indirectly…
Metal halide perovskites have shown extraordinary performance in solar energy conversion technologies. They have been classified as "soft semiconductors" due to their flexible corner-sharing octahedral networks and polymorphous nature.…
Structural, magnetic and electric properties of a metal-ordered perovskite YBaMn2O6 have been studied by means of powder X-ray diffraction, DSC, magnetic susceptibility, and electric resistivity. It is found that this material undergoes a…
Using finite-temperature phonon calculations and machine-learning methods, we calculate the mechanical stability of about 400 semiconducting oxides and fluorides with cubic perovskite structures at 0 K, 300 K and 1000 K. We find 92…
Using a combination of density functional theory, tight-binding models, and Hartree-Fock theory, we predict topological phases with and without time-reversal symmetry breaking in oxide heterostructures. We consider both heterostructures…
We explore the evolution of the structural phase transition of $\rm{(Sr, Ca)_3Ir_4Sn_{13}}$, a model system to study the interplay between structural quantum criticality and superconductivity, by means of high-energy x-ray diffraction…
The junction magnetoresistivity and domain phase transition were studied between ZnO and La0.4Gd0.1Sr0.5CoO3 thin films grown on LaAlO3 (100) substrates epitaxially by pulse laser deposit. The ferromagnetic transformation into…
Perovskites like LaAlO3 (or SrTiO3) undergo displacive structural phase transitions from a cubic crystal to a trigonal (or tetragonal) structure. For many years, the critical exponents in both these types of transitions have been fitted to…
We theoretically investigate the influence of internal and external strain on topological phases in (LaNiO$_3$)$_2$/(LaAlO$_3$)$_N$ heterostructures grown along the [111] direction. At the Hartree-Fock level, topological phases originate…