Related papers: Structural determination and electronic properties…
We calculate the properties of the 4$d$ ferromagnet SrRuO$_3$ in bulk and thin film form with the aim of understanding the experimentally observed metal to insulator transition at reduced thickness. Although the spatial extent of the 4$d$…
Enriching the material variation often contributes to the progress of materials science. We have discovered for the first time antiperovskite arsenide SrPd$_{3}$As and revealed a hidden structural and superconducting phase in…
Collinear and non-collinear spin structures of wurtzite phase CoO often appearing in nano-sized samples are investigated using first-principles density functional theory calculations. We examined the total energy of several different spin…
Hybrid perovskite solar cells, with their power conversion efficiency (PCE) exceeding 22%, have been representing a revolutionary concept for future energy power generation. Although listed among the Top 10 Emerging Technologies of 2016,…
The electronic structure and energetic stability of A$_2$BX$_6$ halide compounds with the cubic and tetragonal variants of the perovskite-derived K$_2$PtCl$_6$ prototype structure are investigated computationally within the frameworks of…
The evolution of spin- and orbital-ordered states has been systematically investigated for a series of insulating perovskites $R$MnO$_3$ ($R$=La,Pr,Nd,...). $R$MnO$_3$ with a large GdFeO$_3$-type distortion is regarded as a frustrated spin…
In half-doped Pr0.50A0.50CoO3 metallic perovskites, the spin-lattice coupling brings about distinct magnetostructural transitions for A=Ca and A=Sr at temperatures close to 100 K. However, the ground magnetic properties of Pr0.50Sr0.50CoO3…
Ruthenium-based perovskite systems are attractive because their Structural, electronic and magnetic properties can be systematically engineered. SrRuO$_3$/SrTiO$_3$ superlattice, with its period consisting of one unit cell each, is very…
Although the structural phase transitions in single-crystal hybrid methyl-ammonium (MA) lead halide perovskites (MAPbX3, X = Cl, Br, I) are common phenomena, they have never been observed in the corresponding nanocrystals. Here we…
ABO3 oxides with the perovskite-related structures are attracting significant interest due to their promising physical and chemical properties for many applications requiring tunable chemistry, including fuel cells, catalysis, and…
The solid-solution SrRu$_{1-x}$Rh$_x$O$_3$ ($0\le x \le1$) is a variable-electron-configuration system forming in the nearly-cubic-perovskite basis, ranging from the ferromagnetic 4$d^4$ to the enhanced paramagnetic 4$d^5$. Polycrystalline…
The electronic structure and chemical bonding of the recently discovered inverse perovskite Sc3AlN, in comparison to ScN and Sc metal have been investigated by bulk-sensitive soft x-ray emission spectroscopy. The measured Sc L, N K, Al L1,…
We use density functional theory (DFT) calculations to study the lattice vibrations and electronic properties of the correlated metal LaNiO$_3$. To characterize the rhombohedral to cubic structural phase transition of perovskite LaNiO$_3$,…
The hybrid perovskites [CH$_3$NH$_3$]Co$_x$Ni$_{x-1}$(HCOO)$_3$ with $x$ = 0, 0.25, 0.5, 0.75 and 1.0 possess multiple phase transitions including incommensurate structures. [CH$_3$NH$_3$]Ni(HCOO)$_3$ has also been found to have a proper…
By angle-resolved photoemission spectroscopy and polarization-dependent infrared reflectivity measurements the electronic and vibrational properties of low-dimensional perovskites Sr$_{1-y}$La$_y$NbO$_{3.5-x}$ were studied along different…
First principles calculations were performed to study the ground state electronic properties of BaFeO3 (BFO) within the density functional theory (DFT). Adopting generalized gradient approximation (GGA) exchange and correlation functional…
We have investigated electronic structures of antiferromagnetic YBaCo_2O_5 using the local spin-density approximation (LSDA) + U method. The charge and orbital ordered insulating ground state is correctly obtained with the strong on-site…
Chalcogenide perovskites offer superior thermal and aqueous stability as well as a benign elemental composition compared to organic halide perovskites for optoelectronic applications. In this study, the structural, electrical, elastic,…
The structural phase transformation in the La2/3Ba1/3MnO3 perovskite manganite was studied by ultrasound, neutron diffraction and electron microscopy techniques. Minima of the velocity and maxima of the decrement of the ultrasound point out…
Oxide heterointerfaces constitute a rich platform for realizing novel functionalities in condensed matter. A key aspect is the strong link between structural and electronic properties, which can be modified by interfacing materials with…