Related papers: Structural and spin transitions in Fe$_{2}$O$_{3}$
Using density functional theory within the LSDA + U method, we investigate the effect of strain on the spin state and magnetic ordering in perovskite lanthanum cobaltite, LaCoO3. We show that, while strain-induced changes in lattice…
BaRuO3 having five different crystal structures has been synthesized by varying the pressure while sintering. Contrary to the other phases being nonmagnetic, the cubic perovskite phase synthesized recently shows an itinerant ferromagnetic…
Due of its polymorphism, Mn$_2$FeSbO$_6$ can be synthesized at high pressures and temperatures as a ferrimagnetic ilmenite or an antiferromagnetic perovskite. The structural phase transformation is discussed in detail, and magnetic…
The perovskite TbFe$_{0.5}$Cr$_{0.5}$O$_3$ shows two anomalies in the magnetic susceptibility at $T_N$ = 257K and $T_{SR}$ = 190K which are respectively, the antiferromagnetic and spin reorientation transition that occur in the Fe/Cr…
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…
The electronic structure of SrTiO3 and SrHfO3 (001) surfaces with oxygen vacancies is studied by means of first-principles calculations. We reveal how oxygen vacancies within the first atomic layer of the SrTiO3 surface (i) induce a large…
We review recent studies of spin dynamics in rare-earth orthorhombic perovskite oxides of the type $RM$O$_3$, where $R$ is a rare-earth ion and $M$ is a transition-metal ion, using single-crystal inelastic neutron scattering (INS). After a…
Layered $\alpha$-In$_2$Se$_3$has been studied using a concomitant in-situ synchrotron angle dispersive powder x-ray diffraction and Raman spectroscopy study in a diamond anvil cell up to 60+ GPa, at room temperature. Helium, that remains…
CrN is observed to undergo a paramagnetic to antiferromagnetic transition accompanied by a shear distortion from cubic NaCl-type to orthorhombic structure. Our first-principle plane wave and ultrasoft pseudopotential calculations confirm…
We report results of 51V NMR experiments on a high-quality powder sample of volborthite Cu3V2O7(OH)2/2H2O, a spin-1/2 Heisenberg antiferromagnet on a distorted kagome lattice. Following the previous experiments in magnetic fields $B$ below…
We report X-ray structural studies of the metal-insulator phase transition in bismuth ferrite, BiFeO3, both as a function of temperature and of pressure (931 oC at atmospheric pressure and ca. 45 GPa at ambient temperature). Based on the…
Experimental data on the structure of ferroelectric oxide Bismuth Titanate suggests two different kinds of structures i.e. orthorhombic and monoclinic. We have performed density functional theory (DFT) based first principle calculations to…
The insulating ferrimagnet Cu2OSeO3 shows a rich variety of phases such as skyrmion lattice and helical magnetism controlled by interplay of different exchange interactions which can be tuned by external pressure. In this work we have…
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…
In recent years, A-site ordered half-doped double-perovskite manganites $\rm RBaMn_2O_6$ (R=rare earth) have attracted much attention due to their remarkable physical properties and a prospect of application as magnetoresistance,…
FeF$_3$, with its half-filled Fe$^{3+}$ $3d$ orbital, hence zero orbital angular momentum and $S=5/2$, is often put forward as a prototypical highly-frustrated classical Heisenberg pyrochlore antiferromagnet. By employing {\it ab initio}…
The spiral magnetic structure and underlying spin lattice of BiMnFe2O6 are investigated by low-temperature neutron powder diffraction and density functional theory band structure calculations. In spite of the random distribution of the Mn3+…
We combine the results of magnetic and transport measurements with neutron diffraction data to construct the structural and magnetic phase diagram of the entire family of SrMn$_{1-x}$Ru$_{x}$O$_3$ ($0 \leqslant x \leqslant 1$) perovskites.…
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…
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…