相关论文: NiO - from first principles
Neutrino oscillation parameters can be understood in a better way by building a more complete picture of neutrino interactions. This poses a series of important theoretical and experimental challenges because of the elusive nature of…
In this study, an efficient first-principles approach for calculating the thermodynamic properties of mixed metal oxides at high temperatures is demonstrated. More precisely, this procedure combines density functional theory and harmonic…
Starting from the quasi one-dimensional kinetic energy of the d_{yz} and d_{zx} bands we derive a bosonized description of the correlated electron system in Sr_2RuO_4. At intermediate coupling the magnetic correlations have a quasi…
We perform all-electron path integral Monte Carlo (PIMC) and density functional theory molecular dynamics (DFT-MD) calculations to explore warm dense matter states of oxygen. Our simulations cover a wide density-temperature range of…
For decades transition-metal oxides have generated a huge interest due to the multitude of physical phenomena they exhibit. In this class of materials, the rare-earth nickelates, $R$NiO$_3$, stand out for their rich phase diagram stemming…
Single-crystal samples of LiCu2O2 with spin 1/2 Cu2+ chains of edge-sharing CuO4 square planes (ribbon chains), have been characterized by X-ray diffraction, thermogravimetric analysis, and magnetic measurements. Neither the atomic…
The nickelate Pr4Ni3O8 features quasi-two-dimensional layers consisting of three stacked square-planar NiO2 planes, in a similar way to the well-known cuprate superconductors. The mixed-valent nature of Ni and its metallic properties makes…
We present a phase-resolved investigation of Ni-based oxides and hydroxides relevant to the oxygen evolution reaction (OER), combining ground-state DFT+U calculations with operando and in situ Raman spectroscopy, supported by…
La(Fe$_x$Si$_{1-x}$)$_{13}$ and derived quaternary compounds are well-known for their giant, tunable, magneto- and barocaloric responses around a first-order paramagnetic-ferromagnetic transition near room temperature with low hysteresis.…
Magnetization of nanoparticles of NiO are measured and analyzed taking into account a distribution in particle magnetic moment. We find that disregarding this distribution in the analysis is the reason for the many anomalous observations…
Starting with the VMD parametrization of the electric and magnetic nucleon form factors, which are saturated just by the ground state vector-mesons rho, omega and phi, then aplying the strict OZI rule and the asymptotic behaviour of form…
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…
The $n = 1$ Ruddlesden-Popper titanates, NaRTiO$_{4}$ (R = rare-earth), exhibit a structural behaviour where non-centrosymmetry is driven by cooperative oxygen octahedral rotations (OORs) rather than conventional second-order Jahn-Teller…
We employ the density functional theory to study a structural transition of MnO from B1 (rocksalt) to B8 (NiAs) structures that was observed experimentally at pressures around 100 GPa. We utilize all-electron description as well as…
In the last decade, transition-metal-doped ZnO has been intensively investigated as a route to room-temperature diluted magnetic semiconductors (DMSs). However, the origin for the reported ferromagnetism in ZnO-based DMS remains…
Data available in the literature of lattice parameter changes in Ni, Cu and MgO single crystals irradiated in neutron reactors are tentatively reproduced using ad hoc ion irradiation experiments. The nature and energy of the ions were…
We report a polarised neutron study of the magnetic structures and phase trasitions in \gdc\ in low magnetic fields. These experiments have been complemented by integrated intensity measurements with unpolarised neutrons in zero field.…
Point-ion models have been extensively used to determine "hole numbers" at copper and oxygen sites in high-temperature superconducting cuprate compounds from measured nuclear quadrupole frequencies. The present study assesses the…
How does nuclear binding emerge from first principles? Our current best understanding of nuclear forces is based on a systematic low-energy expansion called chiral effective field theory. However, recent {\it ab initio} calculations of…
Solid solutions of KTaO$_{3}$ and KNbO$_{3}$ (KTN) exhibit unusual dielectric properties at ferroelectric phase transitions, which are usually associated with a Nb instability that is often explained by the large Nb dynamical charge in…