Related papers: Ordering effect on the electrical properties of st…
The dielectric and structural order-disorder properties of as-sintered complex perovskite (x)Pb(In1/2Nb1/2)O3:(1-x)Pb(Mg1/3Nb2/3)O3 ceramics are highly influenced by the quantity of Pb(In1/2Nb1/2)O3 (PIN). High PIN quantity causes the…
A defect model involving cation and anion vacancies and anti-site defects is proposed that accounts for the non-stoichiometry of multi-valent $A$-site Na$_{0.5}$Bi$_{0.5}$TiO$_3$ based perovskite oxides with $ABO_3$ composition. A series of…
In this work we performed a detailed investigation about ordering in \bcn perovskite. The sintering temperature and time were changed to obtain samples with different ordering. The order parameters were probed by Raman spectroscopy based on…
Pb-based perovskites with multiple cations are fascinating materials showing various phenomena such as high piezoelectric, electromechanical, and relaxor properties. While chemical disordering accompanied by polar nanoregions and nanosized…
Effects of Sr substitution at A-site in ordered perovskite Ba3-xSrxMnNb2O9 (x = 1 and 3) have been investigated using X-ray diffraction, magnetization, dielectric/magnetodielectric and neutron diffraction measurements. The parent compound…
A first-principles derived approach is combined with the inverse Monte Carlo technique to determine the atomic orderings leading to prefixed properties in Pb(Sc_{0.5}Nb_{0.5})O_{3} perovskite alloy. We find that some arrangements between Sc…
First principles investigations of the high temperature superconducting system Ba$_2$CuO$_{3+\delta}$, recently discovered at $\delta\approx0.2$ at $T_c=70$ K, are applied to demonstrate the effects of oxygen ordering on the electronic and…
The ordering of cations in the B sublattice remains a challenging issue in double perovskites. In this work, a combined experimental and theoretical approach was employed to investigate the Co/Nb distribution in Ca$_2$CoNbO$_6$ and its…
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…
Ferroelectric quantum criticality in perovskite oxides offers a fertile ground for emergent collective phenomena. Here we develop a first-principles-inspired quantum-statistics-based theoretical analysis of the ferroelectric order and…
The study of grain size effects in ferroelectric ceramics has attracted great research interest over the last 50 years. Although different theoretical models have been proposed to account for the variation in structure and properties with…
We formulate an effective model for B-B' site ordering in double perovskite materials A_2BB'O_6. Even within the simple framework of lattice-gas type models, we are able to address several experimentally observed issues including…
\ We combine density functional theory and molecular dynamics simulations to investigate the impact of Sr concentration and atomic ordering on the structural and ferroelectric properties of (Ba, Sr)TiO$_3$. On one hand, the macroscopic…
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…
Perovskite-like oxides $AB'_{1/2}B''_{1/2}$O$_3$ may experience different ordering degrees of $B$-cations, that can be varied by suitable synthesis conditions or post-synthesis treatment. In this work the earlier proposed statistical model…
The impact of ordered vacancies on the dynamic stability of perovskites is investigated under the $\textit{ab initio}$ framework with a focus on cubic BaFeO$_{3}$ ($Pm\bar{3}m$) and vacancy-ordered monoclinic BaFeO$_{2.67}$ ($P2_{1}/m$).…
The synthesis and structural study of the stoichiometric perovskite La0.5Ba0.5CoO3 have allowed three forms to be isolated. Besides the disordered La0.5Ba0.5CoO3 and the perfectly ordered layered LaBaCo2O6, a third form called…
In this paper, an efficient computational material design approach (cluster expansion) is employed for the ferroelectric $PbTiO_3$/$SrTiO_3$ system. Via exploring a conguration space including over $3 \times 10^6$ candidates, two special…
The structural tunability and compositional diversity of multicomponent perovskite oxides have enabled their various applications, including catalysis and electronics. The cation ordering in these oxides, ranging from disordered (i.e.,…
Octahedral tilting is most common distortion process observed in centrosymmetric perovskite compounds (ABO$_{3}$). Indeed, crucial physical properties of this oxide stem from the tilts of BO$_{6}$ rigid octahedra. In microwave ceramics with…