Related papers: Oxygen vacancy formation energies in Sr-doped comp…
Electrodynamic properties of La-doped SrTiO3 thin films with controlled elemental vacancies have been investigated using optical spectroscopy and thermopower measurement. In particular, we observed a correlation between the polaron…
Divalent cations mixed lead halide perovskites with enhanced performances, high stabilities, and reduced toxicity are requisite to make persistent progress in perovskite solar cells. However, the mixing strategy is not reported extensively…
Perovskites with fast oxygen ion conduction can enable technologies like solid oxide fuel cells. One component of fast oxygen ion conduction is low oxygen migration barrier. Here we apply ab initio methods on over 40 perovskites to produce…
Reversible topotactic transitions between oxygen-vacancy-ordered structures in transition metal oxides provide a promising strategy for active manipulation of material properties. While transformations between various oxygen-deficient…
We report measurements and analysis of magnetization, resistivity and thermopower of polycrystalline samples of the perovskite-type Co/Rh oxide La$_{0.8}$Sr$_{0.2}$Co$_{1-x}$Rh$_x$O$_{3-\delta}$. This system constitutes a solid solution for…
We report a site-separated $^{17}$O-NMR study of the layered perovskite ruthenate Sr$_3$Ru$_2$O$_7$, which exhibits nearly two-dimensional transport properties and itinerant metamagnetism at low temperatures. The local hole occupancies and…
The composition of the lower mantle can be investigated by examining densities and seismic velocities of compositional models as functions of depth. In order to do this it is necessary to know the volumes and thermoelastic properties of the…
Iron perovskites CaFeO_3 and La_{0.33}Sr_{0.67}FeO_3 show charge disproportionation, resulting in charge-ordered states with Fe^{3+}:Fe^{5+} =1:1 and =2:1, respectively. We have made photoemission and unrestricted Hartree-Fock…
Sr2VO{3-delta}FeAs superconductors with different oxygen deficiencies have been successfully fabricated. It is found that the superconducting transition temperature drops down monotonically with the increase of oxygen deficiency. The…
In the exploration of new osmium based double perovskites, Sr2FeOsO6 is a new insertion in the existing family. The polycrystalline compound has been prepared by solid state synthesis from the respective binary oxides. PXRD analysis shows…
Using density-functional-theory (DFT) calculations with the HSE06 hybrid functional, we accurately evaluate the critical thickness of LaAlO3 film for the intrinsic doping in LaAlO3/SrTiO3 (LAO/STO) heterstructures. The calculated critical…
Structural phase transition studies employing low-temperature transmission electron microscopy, and low-temperature x-ray diffraction have been carried out on nearly stoichiometric ({\delta}=0.01) and off-stoichiometric ({\delta}=0.12)…
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.,…
We use density functional theory (DFT) calculations to show that oxygen vacancies ($v_\mathrm{O}$) and mobility induce noncentrosymmetric polar structures in SrTi$_{1-x-y}$Fe$_{x}$Co$_{y}$O$_{3-\delta}$ ($x=y=0.125$) with $\delta = \{0.125,…
The emergence of superlattice periodicities at metal to insulator transitions in hole doped perovskite oxides responds to a rearrangement of the local atomic structure, and electron and spin density distribution. Originally, the ionic model…
Motivated by recent angle-resolved photoemission spectroscopy (ARPES) observations of a highly metallic two-dimensional electron gas (2DEG) at the (001) vacuum-cleaved surface of SrTiO3 and the subsequent discussion on the possible role of…
In this study, we investigate the structural properties, chemical stability, and electronic, optical, and thermoelectric properties of $\mathrm{Sr_2PrSbO_6}$ using first-principles calculations based on Density Functional Theory (DFT). The…
The slow kinetics of the oxygen reduction reaction (ORR) is one of the key challenges in developing high performance energy devices, such as solid oxide fuel cells. Straining a film by growing on a lattice-mismatched substrate has been a…
Chalcogenide perovskites have emerged as promising lead free materials for photovoltaic and thermoelectric applications. Among them, BaZrS3 has attracted particular attention due to its thermal and chemical stability, favorable…
We investigate the electronic, magnetic and orbital properties of La0.5Ca0.5MnO3 perovskite by means of an ab initio electronic structure calculation within the Hartree-Fock approximation. Using the experimental crystal structure reported…