相关论文: NaIrO3 - A pentavalent post-perovskite

BiFe1-xCrxO3 (x=0.0, 0.05 and 0.1) nanoparticles are prepared by a combustion method without using any solvent. All the synthesized nanoparticles are single phase in nature, nearly spherical in shape and crystallize in distorted perovskite…

Perovskite oxides attract increasing attention due to their broad potential in many applications. Understanding their surfaces is challenging, though, because the ternary composition of the bulk allows for multiple stable surface…

The oxide perovskites are a large family of materials with many important physical properties. Of particular interest has been the fact that this structure type provides an excellent structural framework for the existence of…

The synthesis and physical properties of the double perovskite (DP) compound Ba2CdReO6 with the 5d1 electronic configuration are reported. Three successive phases originating from a spin-orbit-entangled Jeff = 3/2 state, confirmed by the…

We used first-principles calculations to investigate the existence and origin of the ferroelectric in- stability in the ABF3 fluoro-perovskites. We find that many fluoro-perovskites have a ferroelectric instability in their high symmetry…

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…

In the present work, we study the structural, electronic and optical properties of Sodium Based Cubic Fluoro-perovskites: NaBF$_3$ (B= Ca, Mg or Zn) using DFT and TDDFT methods. We performed the density functional theory DFT calculations…

A theoretical investigation was conducted on Na-based fluoro-perovskites NaYF3 (Y = Sc, Ti) to examine their structural, optical, electronic, and mechanical characteristics for the first time. These cubic compounds exhibit structural…

A three-step route has been developed for the synthesis of a new oxygen-ordered double perovskite, BaYMn2O5.5 or Ba2Y2Mn4O11. (i) The A-site cation ordered perovskite, BaYMn2O5+d, is first synthesized at d ~ 0 by an oxygen-getter-controlled…

We present a study based on several advanced First-Principles methods, of the recently synthesized PbNiO3 [J. Am. Chem. Soc 133, 16920 (2011)], a rhombohedral antiferromagnetic insulator which crystallizes in the highly distorted R3c…

We report a first-principles study of Bi-based 3$d$-5$d$ ordered double perovskite oxides (A$_2$BB$^\prime$O$_6$) with a 3$d$ atom (Fe) at the B-site and 5$d$ atoms (Re,Ir) at the B$^\prime$-site while keeping highly polarizable ions…

Perovskite SrIrO3 has long been proposed as an exotic semimetal induced by the interplay between the spin-orbit coupling and electron correlations. However, its low-lying electronic structure is still lacking. We synthesize high-quality…

We report on the fabrication of all perovskite Mott insulator/band insulator YTiO3/CaTiO3 superlattices by pulsed laser deposition. The combination of in situ reflection high energy electron diffraction, X-ray diffraction, and X-ray…

The Earth's lower mantle is believed to be composed mainly of (Mg,Fe)SiO3 perovskite, with lesser amounts of (Mg,Fe)O and CaSiO3). But it has not been possible to explain many unusual properties of the lowermost 150 km of the mantle (the D"…

The origin of a high Neel temperature in a 5$d$ oxide, NaOsO$_3$, has been analyzed within the mean-field limit of a multiband Hubbard model and compared with the analogous 4$d$ oxide, SrTcO$_3$. Our analysis shows that there are a lot of…

Based on differential thermal analysis (DTA) and X-ray powder diffraction (XRD), a description of the system Nd$_2$O$_3$--Lu$_2$O$_3$--Sc$_2$O$_3$ was obtained by thermodynamic assessment. Four fields of primary crystallization could be…

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…

Iodide elpasolites (or double perovskites, A2B'B"I6, B' = M+, B" = M3+) are predicted to be promising alternatives to lead-based perovskite semiconductors for photovoltaic and optoelectronic applications, but no iodide elpasolite has ever…

Synthesizing metastable phase often opens new functions in materials but is a challenging topic. Thin film techniques have advantages to form materials which do not exist in nature since nonequilibrium processes are frequently utilized. In…

Polar perovskite oxide surfaces are subject to structural reconstruction as a possible stabilisation mechanisms, which changes the surface structure and hence the surface chemistry. To investigate this effect, we study the oxygen evolution…