相关论文: NiO - from first principles

The chiral magneto-electric compound Ni3TeO6 is investigated through temperature-dependent synchrotron-based powder x-ray diffraction and x-ray absorption spectroscopy between 15 to 300 K. Our work provides direct evidence for the…

Nickel oxide nanoparticles are prepared by a sol gel method and characterized by x-ray diffraction and transmission electron microscope. Here we present measurements on temperature and field dependence of magnetization and time dependence…

To determine the strength of essential electronic and magnetic interactions in the iridates Sr$_2$IrO$_4$ and Ba$_2$IrO$_4$ - potential platforms for high-temperature superconductivity - we use many-body techniques from wavefunction-based…

First principles electronic structure calculations based on density functional theory have been used to study the thermodynamic, structural and transport properties of solid solutions and liquid alloys of iron and oxygen at Earth's core…

We investigate with a microscopic model anharmonic K-cation oscillation observed by neutron experiments in beta-pyrochlore superconductor KOs2O6, which also shows a mysterious first-order structural transition at Tp=7.5 K. We have…

The superexchange intertacion in transition-metal oxides, proposed initially by Anderson in 1950, is treated using contemporary tight-binding theory and existing parameters. We find also a direct exchange for nearest-neighbor metal ions,…

Directly measuring elementary electronic excitations in dopant $3d$ metals is essential to understanding how they function as part of their host material. Through calculated crystal field splittings of the $3d$ electron band it is shown how…

(Abridged) We use high S/N spectra of 20 HII regions in the giant spiral galaxy M101 to derive electron temperatures for the HII regions and robust metal abundances over radii R = 0.19-1.25 Ro (6-41 kpc). We compare the consistency of…

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…

Recently, the mixed transition metal oxides of the form Li(Ni1-y-zCoyMnz)O2, have become the center of attention as promising candidates for novel battery material. These materials have also revealed very interesting magnetic properties due…

We calculated the dependence of the transition frequencies on the fine-structure constant $\alpha$ ($q$-factors) for Ni~II. Nickel is one of the few elements with high sensitivity to $\alpha$-variation, whose lines are observed at high…

We report a first-principles study on the geometric, electronic and magnetic properties of V-doped anatase TiO$_{2}$. The DFT+U (Hubbard coefficient) approach predicts semiconductor band structures for Ti$_{1-x}$V$_{x}$O$_{2}$ (x=6.25 and…

Motivated by interest in the elastic properties of high strength amorphous metals, we examine the elastic properties of select crystalline phases. Using first principles methods, we calculate elastic moduli in various chemical systems…

Although LiNiO$_2$ is chemically similar to LiCoO$_2$ and offers a nearly identical theoretical capacity, LiNiO$_2$ and related Co-free Ni-rich cathode materials suffer from degradation during electrochemical cycling that has prevented…

For neutrino mixing we propose to use the parameter set $X_{i}$ $(=|V_{ei}|^{2})$ and $\Omega_{i}$ $(=\epsilon_{ijk}|V_{\mu j}|^{2}|V_{\tau k}|^{2})$, with two constraints. These parameters are directly measurable since the neutrino…

We report magnetic studies on gelatin coated NiO nanoparticles of average size 7 nm. Temperature and time dependence of dc magnetization, wait time dependence of magnetic relaxation (aging), memory effects in the dc magnetization and…

The structural, magnetic and resistive properties of (La1-yYy)FeAsO compounds (y = 0.10, 0.20, 0.30) have been investigated by means of X-ray and neutron powder diffraction as well as by resistivity measurements. The temperatures at which…

Spin qubits associated with color centers are promising platforms for various quantum technologies. However, to be deployed in robust quantum devices, the variations of their intrinsic properties with the external conditions, and in…

We show how an accurate first-principles treatment of the canted-antiferromagnetic ground state of Sr$_2$IrO$_4$, a prototypical $5d$ correlated spin-orbit coupled material, can be obtained without invoking any free parameters such as the…

The physical properties of La$_4$Ni$_3$O$_{10}$ with a 2D-like Ruddlesden-Popper-type crystal structure are extraordinarily dependent on temperature and chemical substitution. By introducing Al$^{3+}$ atoms ($x$) randomly at the Ni-sites,…