Related papers: Electrical properties of improper ferroelectrics f…
We investigated the rare-earth transition metal oxide series, Ln2CuTiO6 (Ln=Y, Dy, Ho, Er and Yb), crystallizing in the hexagonal structure with non-centrosymmetric P63cm space group for possible occurrences of multiferroic properties. Our…
Correlated oxides, such as BiMnO$_3$ and LaMnO$_3$, show complex interplay of electronic correlations and crystal structure exhibiting multiple first order phase transitions, some without a clear order parameter. The quantitative…
Using first-principles calculations, we predict that tunable ferroelectricity can be realized in oxide perovskites with the Grenier structure and ordered oxygen vacancies. Specifically, we show that $R_{1/3}A_{2/3}\mathrm{FeO}_{2.67}$…
Basic principles of ferroelectric activity induced by the noncollinear spins are reviewed. There is a fundamental reason why the inversion symmetry can be broken by magnetic order. Such situation occurs when the magnetic order…
Ferroelectricity has been found to occur in several insulating systems, such as TbMnO$_3$ (TMO) and Ni$_3$V$_2$O$_8$ (NVO) which have more than one phase with incommensurately modulated long-range magnetic order. Here we give a…
We examine the electronic properties of newly discovered "ferroelectric" metal LiOsO$_3$ combining density-functional and dynamical mean-field theories. We show that the material is close to a Mott transition and that electronic…
Antiferroelectrics attract broad attention due to their unusual physical characteristics, chief among which is the double-hysteresis loop that separates their antipolar ground state from the voltage-induced polar phase, which is promising…
Polar distortion, the collective off-center displacements of atoms, is a fingerprint of a ferroelectric that governs its properties and functionalities. Since the 1970s, the concepts of proper, improper and triggered ferroelectrics have…
Ferroelectric materials contain a switchable spontaneous polarization that persists even in the absence of an external electric field. The coexistence of ferroelectricity and metallicity in a material appears to be illusive, since…
The electric polarization induced by local polar domains of two types (phase separation domains of magnetic nature and structure-distorted domains) has been observed in YCrO3 single crystals. These domains form a superparaelectric state.…
Using first-principles density functional theory we predict a ferroelectric ground state -- driven by off-centering of the magnetic Mn$^{4+}$ ion -- in perovskite-structure BaMnO$_3$. Our finding is surprising, since the competition between…
We have performed molecular dynamics simulations using a shell model potential developed by fitting first principles results to describe the behavior of the relaxor-ferroelectric (1-x)PbMg1/3Nb2/3O3-xPbTiO3 (PMN-xPT) as function of…
The switching characteristics of ferroelectrics and multiferroics are influenced by the interaction of topological defects with domain-walls. We report on the pinning of polarization due to antiphase boundaries in thin films of the…
Interfaces can differ from their parent compounds in terms of charge, spin, and orbital orders and are fertile ground for emergent phenomena, strongly correlated physics, and device applications. Here, we discover that ferroelectric order…
We theoretically study origins of the ferroelectricity in the multiferroic phases of the rare-earth (R) Mn perovskites, RMnO3, by constructing a realistic spin model including the spin-phonon coupling, which reproduces the entire…
Switchable order parameters in ferroic materials are essential for functional electronic devices, yet disruptions of the ordering can take the form of planar boundaries or defects that exhibit distinct properties. Characterizing the…
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…
The ground-state polarization of PbTiO3 thin films is studied using a microscopic effective Hamiltonian with parameters obtained from first-principles calculations. Under short-circuit electrical boundary conditions, (001) films with…
The symmetric studies on the structure-property relationship of the unpoled and poled states of 0.67BiFeO3-0.33BaTiO3 (0.67BF-0.33BT) were conducted to understand the origin of the morphotropic phase boundary (MPB) in BF-BT. A typical…
We use a combination of symmetry arguments and first-principles calculations to explore the connection between structural distortions and ferroelectricity in the perovskite family of materials. We explain the role of octahedral rotations in…