相关论文: Ordering effect on the electrical properties of st…

A new series of cubic double perovskites Ba$_2R_{2/3}$TeO$_6$ ($R$ = Y, La, Pr, Nd, Sm-Lu) was synthesized via solid state reaction. The $R^{3+}$ and Te$^{6+}$ ions are ordered on alternating octahedral sites, with the rare earth sites 2/3…

Microstrctural, vibrational, ferroelectric and dielectric properties investigation reveals non-stoichiometric chemical ordered regions (CORs) and relaxor like dielectric characteristics in lead magnesium niobate (PMN) ceramics uniaxially…

We consider the effect of the nematic order on the formation of the superconducting state in iron pnictides and chalcogenides. Nematic order with the $B_{2g}$ symmetry is modelled as the $d$-type Pomeranchuk instability and treated within…

In this work we investigated the phase formation and structural ordering of Ba$_{3}$B$^{'}$Nb$_{2}$O$_{9}$ (B$^{'}$ $=$ Ca and Zn) perovskite powders obtained by a modified polymeric precursor route using X-ray powder diffraction and Raman…

We introduce an electrostatic model including charge transfer, which is shown to account for the observed B-site ordering in Pb-based perovskite alloys. The model allows charge transfer between A-sites and is a generalization of Bellaiche…

We studied structural, electronic and magnetic properties of a cubic perovskite BaFeO$_{3-\delta}$ ($0 \le \delta \le 0.5$) within the density functional theory using a generalized gradient approximation and a GGA+U method. According to our…

We show that the magnetism of double perovskite AFe_{1/2}M_{1/2}O_3 systems may be described by the Heisenberg model on the simple cubic lattice, where only half of sites are occupied by localized magnetic moments. The nearest-neighbor…

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…

Here, the first-principles predictions on the structural stability, magnetic behavior and electronic structure of B-site ordered double perovskite Nd$_{2}$FeCrO$_{6}$ have been reported. Initially, the ground state of the parent single…

While defects are unavoidable in crystals and often detrimental to material performance, they can be a key ingredient for inducing functionalities when tailored. Here, we demonstrate that an A-site-deficient perovskite Y$_{1/3}$TaO$_3$…

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'…

Ordered oxygen vacancies (OOVs) in perovskites can exhibit long-range order and may be used to direct materials properties through modifications in electronic structures and broken symmetries. Based on the various vacancy patterns observed…

Chalcogenide perovskites have emerged as promising lead free materials for photovoltaic and thermoelectric applications. Among them, BaZrS3 has attracted particular attention due to its thermal and chemical stability, favorable…

A-site ordered perovskites, CaCu$_3$B$_4$O$_{12}$, which are derivatives of conventional ABO$_3$ perovskites, exhibit varying electronic and magnetic properties. With the objective of examining the role of Cu in this work, we have studied…

Sodium bismuth titanate (NBT) is a promising oxide-ion conductor,but its electrical conductivity is highly sensitive to small changes in A-site stoichiometry and processing history.This sensitivity can reduce sample-to-sample…

We report the nonlinear dielectric properties of three triple-perovskite ruthenates: Ba$_3$CoRu$_2$O$_9$, Ba$_3$BiRu$_2$O$_9$, and Sr$_3$CaRu$_2$O$_9$. These compounds exhibit notable correlations among their spin, charge, lattice, and…

We use first-principles density functional theory-based calculations to investigate structural instabilities in the high symmetry cubic perovskite structure of rare-earth (R $=$ La, Y, Lu) and Bi-based biferroic chromites, focusing on…

(1-x)PbMg1/3Nb2/3O3-(x)PbSc1/2Nb1/2O3 (PMN-PSN) solid solution crystals have been grown by the flux method in the whole concentration range. X-ray supercell reflections due to B-cation ordering were observed for as-grown crystals from the…

High energy x-ray diffraction is used to investigate the bulk oxygen ordering properties of YBa_2Cu_3O_{6+x}. Superstructures of Cu-O chains aligned along the b axis and ordered with periodicity ma, along the a axis have been observed. For…

Double perovskites extend the design space for new materials, and they often host phenomena that don't exist in their parent perovskite compounds. Here, we present a detailed first principles study of the correlated double perovskite…