Related papers: NiO - from first principles
The K-orbital electron capture in ions with one or two electrons is analized for a general allowed nuclear transition. For ionic hyperfine states the angular neutrino distribution and the electron capture rate are given in terms of nuclear…
We present a first-principles-based (second-principles) scheme that permits large-scale materials simulations including both atomic and electronic degrees of freedom on the same footing. The method is based on a predictive…
Motivated by growing interests in multicomponent metallic alloys and complex fluids, we study a complex mixture with bidispersity in size and polydispersity in energy. The energy polydispersity in the system is introduced by considering…
The crystal structure and magnetic ordering pattern of PdAs2O6 were investigated by neutron powder diffraction. While the magnetic structure of PdAs2O6 is identical to the one of its isostructural 3d-homologue NiAs2O6, its N\'{e}el…
The nuclear-electronic orbital (NEO) method is a well-established approach for treating nuclei quantum mechanically in molecular systems beyond the usual Born-Oppenheimer approximation. In this work, we present a strategy to implement the…
The paper reports on a theoretical description of work function of TiN, which is one of the most used materials for the realization of electrodes and gates in CMOS devices. Indeed, although the work function is a fundamental quantity in…
We present a novel approach to calculate the effective exchange interaction parameters based on the realistic electronic structure of correlated magnetic crystals in local approach with the frequency dependent self energy. The analog of…
Interatomic potentials are essential for molecular dynamics simulations of magnetic materials, yet incorporating magnetic features into potentials for complex antiferromagnets remains challenging. Nickel oxide (NiO), a prototypical cubic…
Energy levels, normal and specific mass shift parameters as well as electronic densities at the nucleus are reported for numerous states along the beryllium, boron, carbon, and nitrogen isoelectronic sequences. Combined with nuclear data,…
Neutrinos are neutral in the Standard Model, but they have tiny charge radii generated by radiative corrections. In theories Beyond the Standard Model, neutrinos can also have magnetic and electric moments and small electric charges…
LiNiO2 has high energy density but easily reacts with moisture in the atmosphere and deteriorates. We performed qualitative and quantitative evaluations of the degraded phase of LiNiO2 and the influence of the structural change on the…
Spin-wave excitations are fundamental to understanding the behavior of magnetic materials and hold promise for future information and communication technologies. Yet, modeling these accurately in transition-metal compounds remains…
The spectra from Fe-peak elements may be used to determine the temperature and density of various astrophysical objects. Determination of these quantities is underpinned by the accuracy and the comprehensiveness of the underlying atomic…
Two new transition-metal tellurium oxy-chlorides of the general formula Ni_5(TeO_3)_4X_2 (X=Cl, Br) have been isolated during the investigation of the ternary phase diagram NiO-NiCl2-TeO2. They crystallize in the monoclinic system, space…
The electrical properties of thin TiO2 films have recently been extensively exploited towards enabling a variety for metal-oxide electron devices: unipolar/bipolar semiconductor devices and/or memristors. In such efforts, investigations on…
We present a method of extracting the exchange parameters of the classical Heisenberg model from first-principles calculations of spin-spiral total energies based on density functional theory. The exchange parameters of the transition-metal…
The problem of determination of the electron temperature t_2 in the OII zone of high-metallicity HII region was examined. It was shown that the ratio of nebular to auroral nitrogen line intensities, which is an indicator of the electron…
Interaction rates of neutrinos and antineutrinos within a QED plasma determine the dynamics of their decoupling in the early universe. We show how to define the relevant double-differential production, annihilation, and scattering rates at…
The objective of this research was to study the influence of electroplating parameters on electrodeposit characteristics for the production of nickel (Ni) and nickel-iron (Ni-Fe) microparts by photoelectroforming. The research focused on…
We report a detailed neutron scattering study of the ordering of spins and holes in oxygen-doped La(2)NiO(4.133). The single-crystal sample exhibits the same oxygen-interstitial order but better defined charge-stripe order than that studied…