Related papers: Structural determination and electronic properties…
By means of first-principles calculations, various properties of SrRuO3 are investigated, focusing on its lattice dynamical properties. Despite having a Goldschmidt tolerance factor very close to 1, the phonon dispersion curves of the…
The semi-metallic behavior of the perovskite iridate SrIrO3 shifts the end-member of the strongly spin-orbit (SO) coupled Ruddlesden-Popper series Srn+1IrnO3n+1 away from the Mott insulating regime and the half-filled pseudospin Jeff=1/2…
Perovskite oxides hetero-structures are host to a large number of interesting phenomena such as ferroelectricity and 2D-superconductivity. Ferroelectric perovskite oxides have been of significant interest due to their possible use in…
Ba2CaMoO6 was synthesized by solid state method. The crystal structure adopts cubic Fm-3m space group at room temperature with lattice parameters of 8.378231(5) {angstroms}. Upon cooling, Ba2CaMoO6 was determined to have a structural phase…
We have calculated the discrete low-energy electronic structure in LaMnO3 originating from the atomic-like states of the strongly correlated 3d4 electronic system occurring in the Mn3+ ion. We take into account very strong intra-atomic…
Detailed structural measurements were conducted on a new perovskite, ScMnO3, and on orthorhombic LuMnO3. Complementary density functional theory (DFT) calculations were carried out, and predict that ScMnO3 possesses E-phase magnetic order…
The electronic structure of SrTiO3 and SrHfO3 (001) surfaces with oxygen vacancies is studied by means of first-principles calculations. We reveal how oxygen vacancies within the first atomic layer of the SrTiO3 surface (i) induce a large…
We study the structural evolution of Sr$_3$Ir$_2$O$_7$ as a function of pressure using x-ray diffraction. At a pressure of 54 GPa at room temperature, we observe a first-order structural phase transition, associated with a change from…
We investigate the electronic structure of SrRuO3 and CaRuO3 using full potential linearized augmented plane wave method within the local spin density approximations. The ferromagnetic ground state in SrRuO3 could exactly be described in…
Metal halide perovskites have shown extraordinary performance in solar energy conversion technologies. They have been classified as "soft semiconductors" due to their flexible corner-sharing octahedral networks and polymorphous nature.…
Using density functional theory plus Hubbard $U$ calculations, we show that the ground state of (Mg,Fe)(Si,Fe)O$_3$ perovskite, a major mineral phase in the Earth's lower mantle, has high-spin ferric iron ($S=5/2$) at both the dodecahedral…
Double perovskite-based magnets wherein frustration and competition between emergent degrees of freedom are at play can lead to novel electronic and magnetic phenomena. Herein, we report the electronic structure and magnetic properties of…
Polycrystalline rhodium(IV) oxide perovskite SrRhO3 was obtained by high-pressure synthesis techniques, followed by measurements of the magnetic susceptibility, electrical resistivity, and specific heat. The title compound has five…
The perovskite oxide EuTiO3 (ETO) has attracted increased scientific interest due to its potential multiferroic properties and magnetic activity above and below its structural phase transition at TS=282K. Various experiments have indirectly…
Polar and chiral crystal symmetries confer a variety of potentially useful functionalities upon solids by coupling otherwise noninteracting mechanical, electronic, optical, and magnetic degrees of freedom. We describe two unstudied phases…
The centrosymmetric halide perovskites undergo a continuous phase transition from a normal insulator to a topological insulator at the critical value of strain. Contrarily, in noncentrosymmetric halide perovskites, this phase transition is…
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…
The ground state properties of the pure perovskite compounds PrMnO$_3$ and NdMnO$_3$ were investigated by magnetization, magnetic AC susceptibility and specific heat measurements. A strongly anisotropic behavior has been detected for…
Transition metal oxides, in particular, 3d or 4d perovskites have provided diverse emergent physics that originates from the coupling of various degrees of freedom such as spin, lattice, charge, orbital, and also disorder. 5d perovskites…
The results of electronic structure calculations for a variety of palladium hydrides are presented. The calculations are based on density functional theory and used different local and semilocal approximations. The thermodynamic stability…