Related papers: Cubic lead perovskite PbMoO3 with anomalous metall…
Two transuranium metal boron carbides, NpB2C and PuB2C have been synthesized by argon arc melting. The crystal structures of the {Np,Pu}B2C compounds were determined from single crystal X-ray data to be isotypic with the ThB2C-type (space…
We have developed first-principles models, based on a general parametrization of the full potential-energy surface, to investigate the lattice-dynamical properties of perovskite oxides. We discuss the application of our method to prototypic…
To investigate the Hall resistivity rH of systems with non-trivial spin structures, transport and magnetic properties of the oxygen deficient perovskite system TbBaCo2O5.53 with non-trivial magnetic structures have been adopted. As has been…
The recent claim of superconductivity above room temperature in Pb$_{10-x}$Cu$_x$(PO$_4$)$_6$O with 0.9 < $x$ < 1 (referred to as LK-99) has sparked considerable interest. To minimize the influence of structural defects and impurity phases…
Epitaxial strain is a powerful means to engineer emergent phenomena in thin films and heterostructures. Here, we demonstrate that KTaO3, a cubic perovskite in bulk form, can be epitaxially strained into a highly tunable ferroelectric. KTaO3…
We report on the structural, magnetic, and electronic properties of two new double-perovskites synthesized under high pressure; Pb2CaOsO6 and Pb2ZnOsO6. Upon cooling below 80 K, Pb2CaOsO6 simultaneously undergoes a metal--insulator…
Barium zirconate (BaZrO$_3$) is one of the very few perovskites that is claimed to retain an average cubic structure down to \SI{0}{\K}, while being energetically very close to an antiferrodistortive phase obtained by condensation of a soft…
Thermoelectric (TE) conversion technology, capable of transforming heat into electricity, is critical for sustainable energy solutions. Many promising TE materials contain rare or toxic elements, so the development of cost-effective and…
Inorganic halide perovskite \ce{Cs(Rb)PbI3} has attracted significant research interest in the application of light-absorbing material of perovskite solar cells (PSCs). Although there have been extensive studies on structural and electronic…
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…
One-dimensional organo-metal halide Perovskite (CH3NH3PbI3) nanorods whose diameter and length are dictated by the inner size of porous silicon nanotube templates have been grown, characterized and compared to bulk perovskites in the form…
An intuitive chemical perspective on the LK-99 material is outlined and supported by DFT calculations. A hidden flat Lead band that exhibits instability toward charge density wave formation is exposed. Electron transfer between Lead…
Strong deviations in the finite temperature atomic structure of halide perovskites from their average geometry can have profound impacts on optoelectronic and other device-relevant properties. Detailed mechanistic understandings of these…
Hybrid perovskite thin films have demonstrated impressive performance for solar energy conversion and optoelectronic applications. However, further progress will benefit from a better knowledge of the intrinsic photophysics of materials.…
Complex polar structures of incommensurate modulations (ICMs) are revealed in chemically modified PbZrO$_3$ perovskite antiferroelectrics using advanced transmission electron microscopy techniques. The Pb-cation displacements, previously…
3$d$ based double perovskite materials have received much attention in recent years due to their exotic magnetic structure and magneto-electric coupling. In this work we have prepared and studied the nano-crystalline sample of…
We report calorimetric, magnetic and electric transport properties of single-crystal CaRuO3 and SrRuO3 as a function of temperature T and applied magnetic field B. We find that CaRuO3 is a non-Fermi-liquid metal near a magnetic instability,…
A compound with metallic electrical conductivity usually has a considerable total thermal conductivity because both electrons and photons contribute to thermal transport. Here, we show an exceptional example of iridium oxide, Bi3Ir3O11,…
Thin films of perovskite Ruthenates of the general formula ARuO3 (A = Ca and Sr) are versatile electrical conductors for viable oxide electronics. They are also scientifically intriguing, as they exhibit non-trivial electromagnetic ground…
Raman spectroscopy is a widely used experimental technique to study the vibrational properties of solids. Atomic scale simulations can be used to predict such spectra, but trustworthy studies at finite temperatures are challenging, mainly…