Related papers: Multiferroic crossover in perovskite oxides
Two-dimensional (2D) magnets have broad application prospects in the spintronics, but how to effectively control them with a small electric field is still an issue. Here we propose that 2D magnets can be efficiently controlled in a…
Orthorhombically distorted perovskite manganites, RMnO3 with R being a trivalent rare-earth ion, exhibit a variety of magnetic and electric phases including multiferroic (i.e. concurrently magnetic and ferroelectric) phases and fascinating…
A fully ab initio scheme based on quantum chemical wavefunction methods is used to investigate the correlated multiorbital electronic structure of a 3d-metal compound, LaCoO3. The strong short-range electron correlations, involving both Co…
We present a first-principles study of ferroelectric domain walls (FE-DWs) in multiferroic BiFeO$_3$ (BFO), a material in which the FE order parameter coexists with anti-ferrodistortive (AFD) modes involving rotations of the O$_6$…
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…
By means of a model Hamiltonian approach we study the role of volume expansion, Hund's coupling and electron correlation in the standard hybridization mechanism for ferroelectricity in cubic CaMnO$_3$, a prototypical non-$d^0$ perovskite.…
The question of how ferroelectric polarization is coupled to magnetism in magnetoelectric multiferroics, in which both types of order are simultaneously present, is of considerable scientific and practical interest. A recent Letter…
The field of double perovskites is now advancing to three magnetic elements on the A, B and B$'$ sites. A series of iridium-based double perovskite compounds, $Ln_2$CoIrO$_6$ ($Ln$ = Eu, Tb, Ho) with three magnetic elements were synthesized…
Multiferroics where at least two primary ferroic orders are present and coupled in a single system constitute an important class of materials. They attracted special consideration as they present both intriguing fundamental physics problems…
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…
Ferroelectricity in perovskites is known to be suppressed by a moderate hydrostatic pressure. The notion that a polar instability should reappear in a higher pressure regime is well accepted theoretically but experiments have failed so far…
We investigate the electronic, ferroelectric and magnetic properties of KTaO3/PbTiO3 interfaces by using conventional density functional theory (DFT) and advanced DFT such as hybrid functional HSE06. We show that doped holes in valence…
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…
Materials with coexisting and coupled ferroelectric and magnetic orders are rare. Here we show, using density functional theory calculations, that inducing Fe$_\mathrm{La}$ antisites into non-ferroelectric and antiferromagnetic LaFeO$_3$…
The compound Ba3HoRu2O9 magnetically orders at 50 K (TN1) followed by another complex magnetic ordering at 10.2 K (TN2). The 2nd magnetic phase transition was characterized by the co-existence of two competing magnetic ground states…
The unequal electronic occupation of localized orbitals (orbital polarization), and associated lowering of symmetry and degeneracy, play an important role in the properties of transition metal oxides. Here, we examine systematically the…
In contrast to the previous reports that the divalent perovskite SrCrO$_3$ was believed to be cubic structure and nonmagnetic metal, recent measurements suggest coexistence of majority tetragonally distorted weak antiferromagnetic phase and…
In this paper we examine the role of crystal chemistry factors in creating conditions for formation of magnetoelectric ordering in BiFeO3. It is generally accepted that the main reason of the ferroelectric distortion in BiFeO3 is concerned…
Using density functional theory we investigate the lattice instability and electronic structure of recently discovered ferroelectric metal LiOsO$_3$. We show that the ferroelectric-like lattice instability is related to the Li-O distortion…
Ca_3Co_{2-x}Mn_xO_6 (x ~ 0.96) is a multiferroic with spin-chains of alternating Co(2+) and Mn(4+) ions. The spin state of Co(2+) remains unresolved, due to a discrepancy between high temperature X-ray absorption (S=3/2) and low temperature…