Related papers: Compositional Inversion Symmetry Breaking in Ferro…
Structure and dielectric characterization were performed on the (1-x)La(Mg1/2Ti1/2)O3 - xLa2/3TiO3 perovskite ceramics with the actual composition 0<=x<=0.52. The sequence of structure transformations was detected as x is increased: P21/n…
There is great interest in hybrid organic-inorganic materials such as metal-organic frameworks (MOFs). The compounds [C(NH$_{2}$)$_{3}$]M(HCOO)$_{3}$, where M=Cu$^{2+}$ or Cr$^{2+}$ are Jahn-Teller (JT) active ions, are MOF with perovskite…
Charged polar interfaces such as charged ferroelectric domain walls or heterostructured interfaces of ZnO/(Zn,Mg)O and LaAlO3/SrTiO3, across which the normal component of electric polarization changes suddenly, can host large…
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…
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…
Density functional theory calculations have been performed for the structural, electronic, magnetic and ferroelectric properties of a mixed-valence Fe(II)-Fe(III) formate framework [NH$_2$(CH$_3$)$_2$][Fe$^{\rm III}$Fe$^{\rm II}$(HCOO)$_6$]…
The design of novel multiferroic ABO$_3$ perovskites is complicated by the presence of necessary magnetic cations and ubiquitous antiferrodistortive modes, both of which suppress polar distortions. Using first-principles simulations, we…
In this article, we perform the symmetry analysis of perovskite-based multiferroics: bismuth ferrite (BiFeO3)-like, orthochromites (RCrO3), and Ruddlesden-Popper perovskites (Ca3Mn2O7-like), being the typical representatives of…
Layered perovskites are a versatile class of ferroelectrics with their structural anisotropy reflected in unusual electrostatics that give rise to exceptional ferroelectric properties. These materials fall into four main families:…
We study ferroelectricity in the classic perovskite ferroelectric PbTiO$_3$ to high pressures with density functional theory (DFT) and experimental diamond-anvil techniques. We use second harmonic generation (SHG) spectroscopy to detect…
Inorganic perovskite oxide ferroelectrics have recently generated substantial interest for photovoltaic applications; however, existing materials suffer from excessive electronic band gaps and insufficient electric polarization. The recent…
Two-dimensional (2D) ferroelectric semiconductors present opportunities for integrating ferroelectrics into high-density ultrathin nanoelectronics. Among the few synthesized 2D ferroelectrics, $\alpha$-In$_2$Se$_3$, known for its…
Although ferroelectric materials are characterised by their parallel arrangement of electric dipoles, in the right boundary conditions these dipoles can reorganize themselves into vortices, antivortices and other non-trivial topological…
Perovskite oxide heterostructures offer an important path forward for stabilizing and controlling low-dimensional magnetism. One of the guiding design principles for these materials systems is octahedral connectivity. In superlattices…
The bulk photovoltaic effect (BPVE), arising from broken inversion symmetry in ferroelectrics, offers a distinct pathway toward high-efficiency next-generation photovoltaics. We propose and investigate A/A$^\prime$-ordered double…
The stability of a high-symmetry $P4mm$ polar phase in seventeen short-period ferroelectric perovskite superlattices with polar discontinuity is studied from first principles within the density-functional theory. It is shown that in most…
We compute for the first time a complete charge analysis (Bader and Born effective) on $X_3^{2+}$Bi$^{3-}$N$^{3-}$ ($X$=Ca,Sr,Ba). The crystals show a great electron sharing with little possibility of ferroelectricity. $Inverse$ perovskites…
A correlation between structure and vibrational properties related to a ferroelectric to paraelectric phase transition in perovskite Pb(1-x)(Na0.5Sm0.5)xTiO3 (PNST - x) polycrystalline powders is discussed. Substitution leads to reduction…
Metal halide perovskites exhibit a materials physics that is distinct from traditional inorganic and organic semiconductors. While materials such as CH3NH3PbI3 are non-magnetic, the presence of heavy elements (Pb and I) in a…
While nature provides a plethora of perovskite materials, only a few exhibits large ferroelectricity and possibly multiferroicity. The majority of perovskite materials have the non-polar CaTiO$_3$(CTO)structure, limiting the scope of their…