Related papers: Phase transitions of LaMnO$_3$ and SrRuO$_3$ from …
We have investigated the crystal structure and magnetic properties for polycrystalline samples of LaMn1-xFexO3+y, in the whole range x=0.0 to x=1.0, prepared by solid state reaction in air. All samples show the ORT-2 orthorhombic structure…
The structure and ground state electronic structure of the recently synthesized SrPdO$_3$ perovskite [A. Galal {\em et al.}, J. Power Sources, {\bf 195}, 3806 (2010)] have been studied by means of screened hybrid functional and the GW…
Several experiments conducted over decades have revealed that the perovskite-structured BaCeO3 goes through a series of temperature-induced structural phase transitions. However, it has been frequently observed that the number of phases and…
The sound velocities dependencies on temperature V(T) were measured by means of resonance method have on the thin plates of quasimonocrystalline manganites La(1-x)Sr(x)MnO3. Results are presented for x=0.1, 0.125, 0.15, 0.175 and 0.2 in the…
By using first-principles methods based on density functional theory we revisited the zero-temperature phase diagram of stoichiometric SrCoO3, a ferromagnetic metallic perovskite that undergoes significant structural, electronic, and…
Predicting solid-solid phase transitions remains a long-standing challenge in materials science. Solid-solid transformations underpin a wide range of functional properties critical to energy conversion, information storage, and thermal…
We present temperature-, magnetic-field-, and pressure-dependent Raman scattering studies of single crystal Mn3O4, combined with temperature- and field-dependent x-ray diffraction studies, revealing the novel magnetostructural phases in…
We use density functional theory (DFT) calculations to study the lattice vibrations and electronic properties of the correlated metal LaNiO$_3$. To characterize the rhombohedral to cubic structural phase transition of perovskite LaNiO$_3$,…
Perovskite-type manganites, which are well-known for their intriguing physical properties such as colossal magnetoresistance (CMR) and half metalicity, have been considered as candidate materials for spintronics. However, their…
Using the full-potential linearized-augmented-plane-wave (FLAPW) method, we have analyzed systematically the trends in the structural and electronic properties of the 3d and 4d transition-metal oxides SrMO_3 (M = Ti, V, Zr and Nb). The…
The structural transformation of multiferroic EuTiO$_3$ has been intensively investigated by synchrotron x-ray diffraction at pressures up to 50.3 GPa and temperatures from 50 to 500 K. An antiferrodistortive phase transition from cubic…
We investigate the Jahn-Teller structural phase transition in LaMnO$_3$ at $T_{JT} \simeq 750$ K using molecular dynamics simulations based on machine-learning force fields trained on ab initio data. Analysis of the site-site correlation…
Oxide heterointerfaces constitute a rich platform for realizing novel functionalities in condensed matter. A key aspect is the strong link between structural and electronic properties, which can be modified by interfacing materials with…
We show that the $t_{2g}^2$ perovskite LaVO$_3$, in its orthorhombic phase, is a rare case of a system hosting an orbital-ordering Kugel-Khomskii phase transition, rather than being controlled by the Coulomb-enhanced crystal-field…
We investigate the structural and magnetic phase transitions in EuTi1-xNbxO3 with synchrotron powder X-ray diffraction (XRD), resonant ultrasound spectroscopy (RUS), and magnetization measurements. Upon Nb-doping, the Pm-3m to I4/mcm…
Neutron diffraction and muon spin relaxation measurements are used to obtain a detailed phase diagram of Pr(Fe,Ru)AsO. The isoelectronic substitution of Ru for Fe acts effectively as spin dilution, suppressing both the structural and…
In contrast to the previous reports that the divalent perovskite SrCrO$_3$ was believed to be cubic structure and nonmagnetic metal, recent measurements suggest coexistence of majority tetragonally distorted weak antiferromagnetic phase and…
Solid solutions of (1-x)LaFeO3-(x)PbTiO3 (0<x<1) have been prepared by conventional solid-state reaction. These complex perovskites have been studied by means of X-ray (XRPD) and neutron powder (NPD) diffraction, complemented with…
In this work, we used the density functional calculation (DFT) implemented in the Quantum Espresso software, using the approximations (GGA, GGA+U) to illustrate the electronic and magnetic properties of the perovskite CaMnO$_3$. It has been…
By means of hybrid density functional theory we investigate the evolution of the structural, electronic and magnetic properties of the colossal magnetoresistance (CMR) parent compound LaMnO$_3$ under pressure. We predict a transition from a…