Related papers: Oxygen and Cation Ordered Perovskite, Ba2Y2Mn4O11
The discovery of novel structural and physical properties in the $A$-site ordered manganite $R$BaMn$_{2}$O$_{6}$ ($R$ = Y and rare earth elements) has demanded new comprehension about perovskite manganese oxides. In the present study, the…
The strong structure-property coupling in rare-earth nickelates has spurred the realization of new quantum phases in rapid succession. Recently, topotactic transformations have provided a new platform for the controlled creation of oxygen…
Comprehensive muon spin rotation/relaxation (muSR) and neutron powder diffraction (NPD) studies supported via bulk measurements have been performed on the ordered double perovskite Sr2YbRuO6 to investigate the nature of the magnetic ground…
We use first-principles calculations to investigate the stability of bi-axially strained \textit{Pnma} perovskite CaMnO$_3$ towards the formation of oxygen vacancies. Our motivation is provided by promising indications that novel material…
The influence of pressure on the hydrogen bond ordering in the perovskite metal-organic framework [(CH3)2NH2]Mn(HCOO)3 has been investigated by dielectric, pyroelectric adn magnetic measurements in a piston-cylinder cell. Under ambient…
Variations with oxygen concentration of titanium lattice parameters are obtained by means of ab initio calculations, considering the impact of oxygen ordering. The quasiharmonic approximation is used to take into account the thermal…
Double-perovskite oxides that contain both 3d and 5d transition metal elements have attracted growing interest as they provide a model system to study the interplay of strong electron interaction and large spin-orbit coupling (SOC). Here,…
The layered manganese oxides LnBaMn1.96Fe0.04Oy (Ln=Y, Gd, Sm, Nd, Pr, La) have been synthesized for y=5, 5.5 and 6. In the oxygen-saturated state (y=6) they exhibit the charge and orbital order at ambient temperature for Ln=Y, Gd, Sm, but…
Neutron diffraction measurements have been performed on a powder sample of BaMn2As2 over the temperature T range from 10 K to 675 K. These measurements demonstrate that this compound exhibits collinear antiferromagnetic ordering below the…
We construct and analyze a microscopic model for insulating rock salt ordered double perovskites, with the chemical formula A$_2$BB'O$_6$, where the magnetic ion B' has a 4d$^2$ or 5d$^2$ electronic configuration and forms a face centered…
The dependence of the electrical conductivity on the oxygen partial pressure is calculated for the prototypical perovskite $\Ba\Ti\O_3$ based on data obtained from first-principles calculations within density functional theory. The…
We measured the electrical resistivity, AC magnetic susceptibility, and specific heat of the cubic double perovskite Ba$_2$MgReO$_6$ under pressure. The application of pressure leads to a gradual increase in the transition temperature to…
The strategic design of ferroelectric materials exhibiting robust and reversible spontaneous polarization remains a pivotal challenge in functional materials research. Here, A-site cation disorder engineering is employed in the n = 2…
The relatively low Tc of Bi2Sr2CuO6+D allows to study normal-state down to low temperatures and the non-substituted compound is intrinsically strongly overdoped. Hole concentration can be adjusted trough oxygen excess, but few data exist in…
Using first-principles calculations we predict that the layered-perovskite metal Bi$_5$Mn$_5$O$_{17}$ is a ferromagnet, ferroelectric, and ferrotoroid which may realize the long sought-after goal of a room-temperature ferromagnetic…
We have successfully synthesized a new layered iron oxychalcogenide BaFe2OSe2 single crystal. This compound is built up of Ba and Fe-Se(O) layers alternatively stacked along the c-axis. The Fe-Se(O) layers contain double chains of…
We construct and analyze a microscopic model for insulating rock salt ordered double perovskites, with the chemical formula A$_2$BB'O$_6$, where the B' atom has a 4d$^1$ or 5d$^1$ electronic configuration and forms a face centered cubic…
The spin order in cubic perovskite SrFeO3 and BaFeO3 under high pressure is studied by density functional theory (DFT) calculation with local spin density approximation plus Hubbard U (LSDA+U). At ambient pressure, A-type and G-type helical…
Small cations such as guanidinium and cesium can act as templating cations to form low dimensional phases (2D, 1D, 0D) in the case of excess of organic halides. However, such phases with the widely used formamidinium (FA+) cation have not…
Structures of calcium peroxide (CaO2) are investigated in the pressure range 0-200 GPa using the ab initio random structure searching (AIRSS) method and density functional theory (DFT) calculations. At 0 GPa, there are several CaO2…