Related papers: Polar octahedral rotations: a path to new multifun…
Ferroelectricity, a hallmark of spontaneous inversion-symmetry breaking, has been a central concept in condensed matter physics and functional materials research, yet recent discoveries are revealing that switchable polarization can emerge…
Ferroelectricity is observed in orthorhombic $HoMnO_3$ and $YMnO_3$ at the magnetic lock-in transitions into an E-type structure or an incommensurate phase with a temperature independent wave vector, respectively. In $HoMnO_3$ the…
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…
Recently, the perovskite BiCoO$_3$ has been shown experimentally to be isostructural with PbTiO$_3$, while simultaneously the $d^6$ Co$^{3+}$ ion has a high spin ground state with $C$-type antiferromagnetic ordering. Using hybrid density…
Ferroelasticity describes a phenomenon in which a material exhibits two or more equally stable orientation variants and can be switched from one form to another under an applied stress. Recent works have demonstrated that two-dimensional…
A general mechanism by which orbital ordering, coupled to Peierls-like lattice distortions, can induce an electronic switchable polarization is discussed within a model Hamiltonian approach in the context of the modern theory of…
Transition metal perovskite oxides display a variety of emergent phenomena which are tunable by tailoring the oxygen octahedral rotation. SrRuO$_3$, a ferromagnetic perovskite oxide, is well-known to have various atomic structures and…
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…
Distortions of the oxygen octahedra influence the fundamental electronic structure of perovskite oxides, such as their bandwidth and exchange interactions. Utilizing a fully ab-initio methodology based on density functional theory plus…
Metal-organic frameworks (MOFs) possess a hybrid nature, combining the inorganic properties from the metal ions and the organic properties from the molecular linkers. Stroppa, \textit{et al.}, showed that the perovskite-type MOF…
The octahedral tilting and ferroelectric-like structural transition of LiOsO3 metallic perovskite [Nature Materials 12, 1024 (2013)] was examined using first-principles density-functional theory. In LiOsO3, a-a-a- octahedral titling mode is…
We perform first-principles density functional calculations to explore the role of substrate proximity effects on the octahedral rotation patterns in perovskite oxide superlattices. With cubic perovskite SrFeO$_3$ as our model film and…
Ferroelectricity occurs in crystals with broken spatial inversion symmetry. In conventional perovskite oxides, concerted ionic displacements within a three-dimensional network of transition metal-oxygen polyhedra (MOx) manifest spontaneous…
The coupling of spin and valley physics is nowadays regarded as a promising route toward next-generation spintronic and valleytronic devices. In the aim of engineering functional properties for valleytronic applications, we focus on the…
The alkaline earth binary oxides adopt a simple rocksalt structure and form an important family of compounds because of their large presence in the earth's mantle and their potential use in microelectronic devices. In comparison to the…
The potential of hybrid improper ferroelectrics (HIFs) in electronic and spintronic devices hinges on their ability to switch polarization. Although the coupling between octahedral rotation and tilt is well established, the factors that…
Ferroic orders describe spontaneous polarization of spin, charge, and lattice degrees of freedom in materials. Materials featuring multiple ferroic orders, known as multiferroics, play important roles in multi-functional electrical and…
Multifunctional oxides are promising materials because of their fundamental physical properties as well as their potential in applications1. Among these materials, multiferroics exhibiting ferroelectricity and magnetism are good candidates…
The effects of octahedral tilting of RbANb2O7 (A = Bi, Nd) compounds was studied using density-functional theory. In this compound, the structural phase transition was correlated with two octahedral tilting modes (a-a-c0 tilting and a0a0c+…
The possibility of reconciliation between seemingly mutually exclusive properties in one system can not only lead to theoretical breakthroughs but also potential novel applications. The research on the coexistence of two purportedly…