Related papers: Temperature-Dependent Dynamic Disproportionation i…
We report studies on the vibrational and elastic behavior of lithium oxide, Li2O around its superionic transition temperature. Phonon frequencies calculated using the ab-initio and empirical potential model are in excellent agreement with…
Crystalline materials at elevated temperatures and pressures can exhibit properties more reminiscent of simple liquids than ideal crystalline materials. Superionic crystalline materials having a liquid-like conductivity {\sigma} are…
We use molecular dynamics with a first-principles based shell model potential to study pyroelec- tricity in lithium niobate. We find that the primary pyroelectric effect is dominant, and pyroelec- tricity can be understood simply from the…
We present a study of the magnetic properties of YNiO$_{3}$ in the paramagnetic range, above and below the metal-insulator (MI) transition. The dc susceptibility, $\chi_{dc}$ (measured up to 1000 K) is a decreasing function of T for $T…
We study the normal state electronic structure of the recently discovered infinite-layer nickelate superconductor, Nd$_{1-x}$Sr$_x$NiO$_2$. Using SrNiO$_2$ as a reference, we find that Nd$_{1-x}$Sr$_x$NiO$_2$ is a multi-orbital electronic…
We report a density functional theory plus dynamical mean field theory (DFT+DMFT) study of an oxide heterostructure of LaNiO$_3$ (LNO) bilayers in [111] direction interleaved with four atomic monolayers of LaAlO$_3$. DFT+$U$ optimizations…
We report a comprehensive study of magnetic correlations in LaNiO$_{2}$, a parent compound of the recently discovered family of infinite-layer (IL) nickelate superconductors, using multiple experimental and theoretical methods. Our specific…
To investigate the detailed magnetic properties of a recently discovered superconducting nickelate Nd6Ni5O12, we performed the first-principles electronic structure calculation based on density functional theory. The band dispersion,…
The recent discovery of superconductivity in Sr-doped NdNiO$_2$ films grown on SrTiO$_3$ started a novel field within unconventional superconductivity. To understand the similarities and differences between nickelate and cuprate layers on…
We study a model for the metal-insulator (MI) transition in the rare-earth nickelates RNiO$_3$, based upon a negative charge transfer energy and coupling to a rock-salt like lattice distortion of the NiO$_6$ octahedra. Using exact…
Nickel oxide (NiO) is a binary compound with a lot of applications in the present technology. NiO thin films were deposited by reactive sputtering magnetron under several voltage biases applied in the glass substrates (0, 50, 100, 200, 300,…
Using DFT+DMFT we study the normal-state electronic structure and magnetic correlations of the recently discovered alternating single-layer bilayer Raddlesden-Popper nickelate La$_5$Ni$_3$O$_{11}$ (1212-LNO). Our results exhibit qualitative…
We present a combined study of Ni $K$-edge resonant x-ray scattering and density functional calculations to probe and distinguish electronically driven ordering and lattice distortions in nickelate heterostructures. We demonstrate that due…
The investigation of the structural phase transition in the vicinity of the Curie temperature $T_c$ of LiNb$_{1-x}$Ta$_x$O$_3$ crystals is motivated by the expected combination of advantageous high-temperature properties of LiNbO$_3$ and…
The search for oxide materials with physical properties similar to the cuprate high Tc superconductors, but based on alternative transition metals such as nickel, has grown and evolved over time. The recent discovery of superconductivity in…
Motivated by the recently discovered superconductivity in Sr-doped nickelate oxides NdNiO$_2$, we predict a material BiNiO$_2$ that provides an opportunity to study the intertwined ferroelectricity, metallicity, and magnetism in a crystal…
Recently, signatures of superconductivity with critical temperature from 20 to 30 K have been reported in pressured trilayer nickelate La$_4$Ni$_3$O$_{10}$ through a pressure-induced structure transition. Here we explore the evolution of…
The bilayer nickelate La$_3$Ni$_2$O$_7$ (LNO) exhibits a remarkably high-temperature superconductivity of approximately 80 K under pressure, sparking considerable attentions. However, the nature of the spin, charge, and orbital order in LNO…
Ternary Li halides, such as Li$_3$MeX$_6$ with, e.g., Me = In, Sc, Y and X = Cl, Br, are in the center of attention for battery applications as these materials might serve as ionic electrolytes. To fulfill their function, such electrolytes…
We study the temporal stability of stripe-type spin order in a layered nickelate with X-ray photon correlation spectroscopy and observe fluctuations on time scales of tens of minutes over a wide temperature range. These fluctuations show an…