相关论文: Orbital ordering, ferroelasticity, and the large p…

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…

Using ab initio calculations, we have investigated an insulating tetragonally distorted perovskite BaCrO$_3$ with a formal $3d^2$ configuration, the volume of which is apparently substantially enhanced by a strain due to SrTiO$_3$…

KCrF3 represents another prototypical orbital-ordered perovskite, where Cr2+ possesses the same electronic configuration of 3d4 as that of strongly Jahn-Teller distorted Mn3+ in many CMR manganites. The crystal and magnetic structures of…

For a high-quality single crystal of UPd_3 we present the relevant elastic constants and ultrasonic attenuation data. In addition to the magnetic phase transition at T_2=4.4 +/- 0.1K and the quadrupolar transition at T_1~6.8K, we find…

Our first-principles computations show that the ground state of PbTiO$_3$ under hydrostatic pressure transforms discontinuously from $P4mm$ to $R3c$ at 9 GPa. Spontaneous polarization decreases with increasing pressure so that the $R3c$…

In this paper, we revisit the high-pressure behavior of BaZrO3 by a combination of first-principle calculations, Raman spectroscopy, and x-ray diffraction under high pressure. We confirm experimentally the cubic-to-tetragonal transition at…

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…

The spin, charge, and lattice degrees of freedom and their interplay in high entropy oxides were intensively investigated in recent years. However, how the orbital degree of freedom is affected by the extreme disorder in high entropy oxides…

We present high pressure electrical transport, magnetization, and single crystal X-ray diffraction data on SrCo2P2 single crystals. X-ray diffraction data show that there is a transition to a collapsed tetragonal structure for p ~> 10 GPa…

We use first-principles density functional theory-based calculations to investigate structural instabilities in the high symmetry cubic perovskite structure of rare-earth (R $=$ La, Y, Lu) and Bi-based biferroic chromites, focusing on…

We attribute the structural phase transition (SPT) in the parent compounds of the iron pnictides to orbital ordering. Due to the anisotropy of the $d_{xz}$ and $d_{yz}$ orbitals in the $xy$ plane, a ferro-orbital ordering makes the…

A novel stable crystallographic structure is discovered in a variety of ABO3, ABF3 and A2O3 compounds (including materials of geological relevance, prototypes of multiferroics, exhibiting strong spin-orbit effects, etc...), via the use of…

We report the single-crystal X-ray analysis and magnetic properties of a new double-layered perovskite antiferromagnet, Cs$_3$Cu$_2$Cl$_4$Br$_3$. This structure is composed of Cu$_2$Cl$_4$Br$_3$ double layers with elongated CuCl$_4$Br$_2$…

Anomalous low temperature electronic and structural behaviour has been discovered in PbRuO3. The structure (space group Pnma, a = 5.56314(1), b = 7.86468(1), c = 5.61430(1) A) and metallic conductivity at 290 K are similar to those of…

We have investigated the structural, mechanical, electronic and optical properties of Rb-based cubic perovskite RbBaX$_3$ (X = F, Cl, Br, I) under hydrostatic pressure, using first-principle density functional theory (DFT). All RbBaX$_3$…

The crystallographic and magnetic properties of La{0.5+delta}A{0.5-delta}Mn{0.5+epsilon}Ru{0.5-epsilon}O{3} (A= Ca, Sr, Ba) were investigated by means of neutron powder diffraction. All studied samples show the orthorhombic perovskite…

Recent years have seen a vast increase in research into van der Waals magnetic materials. In many of these systems, magnetism is introduced via light 3\textit{d}-transition metal elements, combined with chalcogenides or halogens. Despite…

Using configuration-state-constrained electronic structure calculations based on the generalized gradient approximation plus Hubbard U method, we sought the origin of the giant tetragonal ferroelectric distortion in the ambient phase of the…

The crystal structure of CH3NH3PbBr3 perovskite has been investigated under high-pressure by synchrotron-based powder X-ray diffraction. We found that after the previously reported phase transitions in CH3NH3PbBr3 (Pm-3m->Im-3->Pmn21),…

PbTiO3 has the highest tetragonal distortion (c/a=1.064) and highest spontaneous polarization among perovskite titanates. But, it is hazardous and hence one needs to reduce Pb content by substituting or reducing Pb content for use in…