Related papers: A New structural parameter for Perovskite type com…
Here we report a new class of superconductors prepared by high pressure synthesis in the quaternary family ReFeAsO1-delta (Re = Sm, Nd, Pr, Ce, La) without fluorine doping. The onset superconducting critical temperature (Tc) in these…
We use the density functional perturbation theory to determine for the first time the pressure evolution of the Raman intensities for a mineral, the two high-pressure structures of MgSiO3 perovskite and post-perovskite. At high pressures,…
Bismuthate superconductor Ba(1-x)K(x)BiO3 (x=0.27-0.49, Tc=25-32K) grown by an electrolysis technique was studied by electron diffraction and high-resolution electron microscopy. The crystalline structure thereof has been found to be…
Two new perovskite oxychalcogenides, Ca2CuFeO3S and Ca2CuFeO3Se, have been synthesized in evacuated quartz tubes. They crystallize in P4/nmm space group with lattice parameters a = 3.8271(1), c = 14.9485(2) {\AA} and a = 3.8605(1), c =…
Platinum-group transition-metal dichalcogenides have emerged as a subject of considerable interest in condensed matter physics due to their remarkable topological properties and unconventional superconducting behavior. In this study, we…
We extend our previous first-principles theory for perovskite ferroelectric phase transitions to treat also antiferrodistortive phase transitions. Our approach involves construction of a model Hamiltonian from a Taylor expansion,…
Three different film systems have been systematically investigated to understand the effects of strain and substrate constraint on the phase transitions of perovskite films. In SrTiO$_3$ films, the phase transition temperature T$_C$ was…
A novel stable crystallographic structure is discovered in a variety of ABO3, ABF3 and A2O3 compounds (including materials of geological relevance, prototypes of multiferroics, exhibiting strong spin-orbit effects, etc...), via the use of…
The oxide perovskites are a large family of materials with many important physical properties. Of particular interest has been the fact that this structure type provides an excellent structural framework for the existence of…
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…
The bilayer perovskite La$_3$Ni$_2$O$_7$ has recently been found to enter a superconducting state under hydrostatic pressure at temperatures as high as 80 K. The onset of superconductivity is observed concurrent with a structural transition…
Predicting the transition temperature, Tc, of a superconductor from Periodic Table normal state properties is regarded as one of the grand challenges of superconductivity. By studying the correlations of Periodic Table properties with known…
Universal scaling laws can guide the understanding of new phenomena, and for cuprate high-temperature superconductivity such an early influential relation showed that the critical temperature of superconductivity ($T_c$) correlates with the…
Pressure induced phase transitions of MIAgIIF3 perovskites where M = K, Rb, Cs, have been predicted theoretically for the first time for pressures up to 100 GPa. The sequence of phase transitions for M = K and Rb consists of an orthorhombic…
In this work, the structural, optical, and electronic properties of rare-earth perovskites of the general formula RCrO3, where R represents the rare-earth Gd, Tb, Dy, Ho, Er, and Tm, have been studied in detail. These compounds were…
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…
SrTiO$_3$ thin films were used as a model system to study the effects of strain and epitaxial constraint on structural phase transitions of perovskite films. The basic phenomena revealed will apply to a variety of important structural…
Materials with strong spin-orbit coupling have attracted attention following the prediction and subsequent discovery of strong two- and three-dimensional topological insulators in which a topological property of the bulk band structure of…
Recently discovered fine structure of the morphotropic phase boundaries in highly piezoelectric mixture compounds PZT, PMN-PT, and PZN-PT demonstrates the importance of highly non-linear interactions in these systems. We show that an…
The discovery of high temperature superconductivity in cuprates was possible only through an intimate knowledge of perovskite oxides which have been synthesized and characterized for decades at the IBM in the Z\"urich laboratoty. Especially…