Related papers: Electrically driven octahedral rotations in SrTiO3…
A first-principles study of the vibrational modes of PbTiO_3 in the ferroelectric tetragonal phase has been performed at all the main symmetry points of the Brillouin zone (BZ). The calculations use the local-density approximation and…
Transition metal oxides with a wide variety of electronic and magnetic properties offer an extraordinary possibility to be a platform for developing future electronics based on unconventional quantum phenomena, for instance, the topology.…
We find novel polar orders that yield electron (e-) and hole (h+) gas and depend on surface terminations, using density functional theory (DFT) that, unlike existing reports, relaxed all the ion positions of ATiO3 having spontaneous…
The structural characteristics of the perovskite- based ferroelectric Pb(Zn1/3Nb2/3)O3-9%PbTiO3 at the morphotropic phase boundary (MPB) region (x≃0.09) have been analyzed. The analysis is based on the symmetry adapted free energy…
We carry out a completely first-principles study of the ferroelectric phase transitions in BaTiO$_3$. Our approach takes advantage of two features of these transitions: the structural changes are small, and only low-energy distortions are…
We employ reactive molecular-beam epitaxy to synthesize the metastable perovskite SrIrO$_{3}$ and utilize {\it in situ} angle-resolved photoemission to reveal its electronic structure as an exotic narrow-band semimetal. We discover…
A monoclinic phase was recently discovered near the morphotropic phase boundary in several high-performance piezoelectric perovskite solid solutions, but its properties have not been reported. In this paper the dielectric, piezo- and…
The crystal structures and phonon spectra of orthorhombic cadmium titanate with the $Pbnm$ structure and of its two possible ferroelectrically distorted phases with $Pbn2_1$ and $Pb2_1m$ space groups were calculated from first principles…
Ferroelectric-dielectric superlattices have attracted renewed interest for their ability to frustrate the polar order, leading to the emergence of exotic polar textures. The electrostatic depolarization, thought to be responsible for the…
We study the interplay of structural and polar distortions in hexagonal YMnO3 and short-period PbTiO3/SrTiO3 superlattices by means of first-principles calculations at constrained electric displacement field D. We find that in YMnO3 the…
PbTiO$_3$ is a simple but very important ferroelectric oxide that has been extensively studied and widely used in various technological applications. However, most previous studies and applications were based on the bulk material or the…
High-temperature phase behavior in the system LixNa1-xNbO3 has been studied by using high-resolution powder neutron diffraction. Each of the three compositions studied in the Na-rich part of the phase diagram (x = 0.03, 0.08 and 0.12) shows…
Surprisingly little is known about the microscopic processes that govern ferroelectric switching in orthorhombic ferroelectrics. To study microscopic switching processes we combine ab initio-based molecular dynamics simulations and data…
The electronic contribution to the magnetically induced polarization in orthorhombic TbMnO3 is studied from first principles. We compare the cases in which the spin cycloid, which induces the electric polarization via the spin-orbit…
We report a Raman scattering study of six rare earth orthoferrites RFeO3, with R = La, Sm, Eu, Gd, Tb, Dy. The use of extensive polarized Raman scattering of SmFeO3 and first-principles calculations enable the assignment of the observed…
In this work we perform an ab-initio study of CdTiO3 perovskite in its orthorhombic phase using FLAPW method. Our calculations help to decide between the different cristallographic structures proposed for this perovskite from X-Ray…
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…
For decades it has been a well-known fact that among the few ferroelectric compounds in the perovskite family namely BaTiO3, KNbO3, PbTiO3 Na1/2Bi1/2TiO3 the dielectric and piezoelectric properties of BaTiO3 is considerably higher than the…
Despite extensive research interests in perovskite oxides, low energy consumption, non-destructive and maneuverable methods for phase transition in perovskite oxides are still the under its exploration, and the underlying mechanisms remain…
There are two silver perovskite oxides: AgNbO3 and AgTaO3. AgNbO3 has a noncentrosymmetric group of Pmc21 at room temperature with a ferri-electric ordering of polarization. Such a ferri-electric state with small polarization can be changed…