Related papers: Phase transitions of LaMnO$_3$ and SrRuO$_3$ from …
The metal-insulator transition (MIT) in rare-earth nickelates exemplifies the intricate interplay between electronic correlations and lattice dynamics in quantum materials. This work focuses on SmNiO$_3$ as a prototypical system, employing…
We investigated the electronic structures of the perovskite-type 4$d$ transition metal oxides Sr$M$O$_3$ ($M$ = Zr, Mo, Ru, and Rh) using their optical conductivity spectra $\sigma (\omega)$. The interband transitions in $\sigma (\omega)$…
Compounds with distorted perovskite structure of the 4-f and 3-d transition metals with the common formula LnTO3 (where Ln is rare-earth element, T is an element from the Fe group) are the most multifold binary oxides of these two groups…
The low-temperature crystal structure of Fe1.13Te, which exhibits an anomalous two-step magnetic transition, was clarified by the systematic x-ray diffraction measurements. It was found that two-step structural phase transition,…
The crystal and magnetic structures of the orthorhombic e-Fe2O3 have been studied by simultaneous Rietveld refinement of X-ray and neutron powder diffraction data in combination with Mossbauer spectroscopy, as well as magnetisation and heat…
Temperature-dependent FAR-infrared reflectivity spectra of partially ordered magnetodielectric La2CoMnO6 is presented, from room temperature up to 675 K. A clear first-ordered structural phase transition (SPT) from a monoclinic structure…
Using density functional theory (DFT) with local density approximation (LDA) and generalized gradient approximation (GGA) correlation functionals, the electronic and magnetic structures of cubic BaFeO$_{3}$ in the ferromagnetic (FM) and…
Barium titanate (BaTiO$_3$) is a prototypical ferroelectric perovskite that undergoes the rhombohedral-orthorhombic-tetragonal-cubic phase transitions as the temperature increases. In this work, we develop a classical interatomic potential…
The structural transition at about 1000 {\deg}C, from the hexagonal to the orthorhombic phase of LuFeO3, has been investigated in thin films of LuFeO3. Separation of the two structural phases of LuFeO3 occurs on a length scale of…
Barium zirconate BaZrO3 is one of few perovskites that is claimed to retain an average cubic structure down to 0K at ambient pressure, while being energetically very close to a tetragonal phase obtained by condensation of a soft phonon mode…
Mn-rich disordered rocksalt (DRX) cathode materials exhibit a phase transformation from a disordered to a partially disordered spinel-like structure ($\delta$-phase) during electrochemical cycling. In this computational study, we used…
We present an approach to generate machine-learned force fields (MLFF) with beyond density functional theory (DFT) accuracy. Our approach combines on-the-fly active learning and $\Delta$-machine learning in order to generate an MLFF for…
The structural properties of the SrFe2As2 and CaFe2As2 compounds have been extensively analyzed by transmission electron microscopy (TEM) from room temperature down to 20K. The experimental results demonstrate that the SrFe2As2 crystal, in…
Perovskite structured materials contain myriad tunable ordered phases of electronic and magnetic origin with proven technological importance and strong promise for a variety of energy solutions. An always-contributing influence beneath…
We report on the thermodynamic, magnetic properties and the magnetic structure of ludwigite-type Cu2MnBO5. The specific heat, the low-field magnetization and the paramagnetic susceptibility were studied on a single crystal and combined with…
High pressure x-ray diffraction (XRD) measurements on RMnO3 (R=Dy, Ho and Lu) reveals that varying structural changes occurs for different R ions. Large lattice changes (orthorhombic strain) occur in DyMnO3 and HoMnO3 while the Jahn-Teller…
Providing highly simplified models of strongly correlated electronic systems that challenge {\it ab initio} calculations can serve as a valuable testing ground to improve these methods. In this study, we present a comprehensive study of the…
Chalcogenide perovskites are lead-free materials for potential photovoltaic or thermoelectric applications. BaZrS$_3$ is the most studied member of this family due to its superior thermal and chemical stability, desirable optoelectronic…
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…
Many dipolar topological structures have been experimentally demonstrated in (PbTiO$_3$)$_n$/(SrTiO$_3$)$_n$ superlattices, such as flux-closure, vortice, and skyrmion. In this work, we employ deep potential molecular dynamics (MD) to…