相关论文: Unusual layered order and charge disproportionatio…

Double perovskite compounds containing 5d transition metal elements have been extensively studied as platforms for multipolar order phenomena stemming from spin-orbit-entangled 5d electrons. In this study, we examine the interplay between…

Given the consensus that pressure improves cation order in most of known materials, a discovery of pressure-induced disorder could require reconsideration of order-disorder transition in solid state physics/chemistry and geophysics. Double…

Short-range ordering in cation-disordered cathodes can have a significant effect on their electrochemical properties. Here, we characterise the cation short-range order in the antiperovskite cathode material Li$_2$FeSO, using density…

The role of the synthesis conditions on the cationic Fe/Mo ordering in Sr2FeMoO6 double perovskite is addressed. It is shown that this ordering can be controlled and varied systematically. The Fe/Mo ordering has a profound impact on the…

A combined neutron and x-ray diffraction study of TbBaFe2O5 reveals a rare checkerboard to charge ordering transition. TbBaFe2O5 is a mixed valent compound where Fe2+/Fe3+ ions are known to arrange into a stripe charge-ordered state below…

This work investigates the origins of cation ordering of double perovskites using first-principles theory computations combined with machine learning (ML) and causal relations. We have considered various oxidation states of A, A', B, and B'…

With a goal to expand on the family of double perovskite compounds, hosting 3d transition metal and 4d or 5d transition metal, two new ordered double perovskite compounds, Ca$_2$FeRuO$_6$ and Ca$_2$CoRuO$_6$ are synthesized following the…

Commencing from the centrosymmetric MnRMnSbO$_6$ compound, we explore the realm of magnetic polar double-double perovskite oxides characterized by significant ferroelectric polarization. Employing symmetry operations, first-principles…

We report density functional theory (DFT) investigation of $B$-site doped CaFeO$_3$, a prototypical charge-ordered perovskite. At 290 K, CaFeO$_3$ undergoes a metal-insulator transition and a charge disproportionation reaction…

Magnetic structures and the relationship between spin and charge-orbital orderings of an A-site ordered double-perovskite manganite SmBaMn2O6, an anticipated multiferroic material, were investigated by means of neutron diffraction. The spin…

Since the discovery of charge disproportionation in the FeO$_2$ square-lattice compound Sr$_3$Fe$_2$O$_7$ by M\"ossbauer spectroscopy more than fifty years ago, the spatial ordering pattern of the disproportionated charges has remained…

The double-perovskite A$_2$BB'O$_6$ with heavy transition metal ions on the ordered B' sites is an important family of compounds to study the interplay between electron correlation and spin-orbit coupling (SOC). Here we prepared…

An unusual atomic scale chemical fluctuation in LaSrVMoO$_6$, in terms of narrow patches of La,V and Sr,Mo-rich phases, has been probed in detail to understand the origin of such a chemical state. Exhaustive tuning of the equilibrium…

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…

Recent experimental and theoretical work has shown that the double perovskite NaLaMnWO$_6$ exhibits antiferromagnetic ordering owing to the Mn $d$ states, and computational studies further predict it to exhibit a spontaneous electric…

Double perovskites Cs$_2$Au$_2$X$_6$ (X=Cl, Br, I) are prototypical materials that exhibit charge disproportionation of gold into 1+ and 3+ states. It is known that the disproportionation is resolved under high pressures, and this has…

The structures of the recently reported ordered perovskites SrLa(FeTi)O6 and BaLa(FeTi)O6 have been revisited using Rietveld analysis of the powder x-ray diffraction data. Our studies clearly show that earlier authors have incorrectly…

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 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…

Double perovskite-based magnets wherein frustration and competition between emergent degrees of freedom are at play can lead to novel electronic and magnetic phenomena. Herein, we report the electronic structure and magnetic properties of…