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The band offsets for nine heterojunctions between titanates, zirconates, and niobates with the cubic perovskite structure were calculated from first principles. The effect of strain in contacting oxides on their energy structure, many-body…
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…
Using ab initio calculations, we have investigated a cubic perovskite BaOsO3 and a few related compounds that have been synthesized recently and formally have a metallic d^4 configuration. In BaOsO3, which shows obvious 3-dimensional…
Thin films of PbTiO3, a classical ferroelectric, have been grown under tensile strain on single-crystal substrates of DyScO3. The films, of only 5nm thickness, grow fully coherent with the substrate and show no crystallographic twin…
Lead titanate (PbTiO3) is a classical example of a ferroelectric perovskite oxide illustrating a displacive phase transition accompanied by a softening of a symmetry-breaking mode. The underlying assumption justifying the soft-mode theory…
Various physical properties (electronic, optical and thermoelectric) of cubic perovskite oxides $SrXO_3\; (X=Sc,\; Ge,\; Si)$ are investigated by using the density functional theory (DFT) within Wien2k code. This code is based on different…
The electronic, elastic, structural, thermoelectric and optical parameters of the Pb-based cubic perovskites $PbREO_3\; (RE=Ce,\; Gd,\; Nd)$ were calculated using the WIEN2k Package. The mechanical optimization and structural stabilities…
A new series of cubic double perovskites Ba$_2R_{2/3}$TeO$_6$ ($R$ = Y, La, Pr, Nd, Sm-Lu) was synthesized via solid state reaction. The $R^{3+}$ and Te$^{6+}$ ions are ordered on alternating octahedral sites, with the rare earth sites 2/3…
Perovskites with tunable and switchable polarization hold immense promise for unlocking novel functionalities. Using density-functional theory, we reveal that intrinsic defects can induce, enhance, and control polarization in…
Antiferroelectrics have been recently sparking interest due to their potential use in energy storage and electrocaloric cooling. Their main distinctive feature is antiferroelectric switching, i.e. the possibility to induce a phase…
The (001) surfaces of polar perovskites BaTiO$_3$ and PbTiO$_3$ have been studied from first principles at T=0 K. For both cases of polarization, the most stable TiO-terminated interfaces show intrinsic ferroelectricity. In the topmost…
The phonon spectra of calcium, strontium, barium, radium, cadmium, zinc, magnesium, germanium, tin, and lead titanates with the perovskite structure are calculated from first principles within the density functional theory. By analyzing the…
It is well known that if a crystal structure has no inversion symmetry, it may allow for Dzyaloshinskii-Moriya magnetic interactions, operating between different crystallographic unit cells, which in turn should lead to the formation of…
Perovskite materials, known for their structural versatility and multifunctional properties, continue to draw interest for advanced electronic and optoelectronic applications. In this study, we investigate the elastic and strain--engineered…
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…
Monoclinic crystal structure of the undoped BaBiO3 can be described as a cubic perovskite distorted by a frozen breathing and tilting phonon modes of BiO6 octahedra. The phonon mode softening is experimentally observed [M. Braden et al.,…
Perovskite ferroelectric oxides are usually considered to be brittle materials, however, recent work [Dong et al., Science 366, 475 (2019)] demonstrated the super-elasticity in the freestanding BaTiO3 thin films. This property may originate…
PbZr_{1-x}Ti_xO_3 (PZT) and Pb(Mg_{1/3}Nb_{2/3})_{1-x}Ti_xO_3 (PMN-$x$PT) are complex lead-oxide perovskites that display exceptional piezoelectric properties for pseudorhombohedral compositions near a tetragonal phase boundary. In PZT…
Potassium tantalate KTaO3 is a cubic, paraelectric perovskite ceramic that exhibits surprising ductility at room temperature as most recently reported. Much like strontium titanate (SrTiO3), plastic deformation is accommodated by…
Magnetic structures of metastable perovskites ScCrO3, InCrO3 and TlCrO3, stabilized under high-pressure and high-temperature conditions, have been studied by neutron powder diffraction. Similar to the other orthochromites LnCrO3…