相关论文: NiO - from first principles

The pressure-driven insulator-metal transition is a crucial topic in condensed matter physics. However, even for the prototypical strongly correlated system, NiO, the critical pressure for transition remains debated. In this work, we…

We argue on the basis of experimental numbers that the B=0 metal-insulator transition in two dimensions, observed in Si-MOSFETs and in other two-dimensional systems, is likely to be due to a few strongly interacting electrons, which also…

We have for the first time calculated low-energy electronic structure both in paramagnetic and magnetic state as well as zero-temperature properties and thermodynamics. We consistently described magnetic properties of CoO in agreement with…

The fundamental properties of infinite-layer rare-earth nickelates (RNiO2) are carefully revisited and compared with those of CaCuO2 and RNiO3 perovskites. Combining first-principles and finite-temperature second-principles calculations, we…

We report the synthesis of powder and single-crystal samples of the cerium pyrohafnate and their characterization using neutron diffraction, thermogravimetry and X-ray absorption spectroscopy. We evaluate the amount of non-magnetic…

First principles density functional theory DFT+U calculations and experimental neutron diffraction structure analyses were used to determine the low-temperature crystallographic and magnetic structure of bixbyite Mn2O3. The energies of…

We demonstrate the first step of a complete program, which consists in establishing an x-ray energy standard scale with the use of few-body atoms, in the few keV range. Light pionic and muonic atoms as well as one and two-electron ions from…

We present powder and single-crystal neutron diffraction and bulk measurements of the Kagome-staircase compound Ni3V2O8 (NVO) in fields up to 8.5T applied along the c-direction. (The Kagome plane is the a-c plane.) This system contains two…

We derive a spin-orbital Hamiltonian for a triangular lattice of e_g orbital degenerate (Ni^{3+}) transition metal ions interacting via 90 degree superexchange involving (O^{2-}) anions, taking into account the on-site Coulomb interactions…

Using the multiconfiguration Dirac-Hartree-Fock and the relativistic configuration interaction methods, a consistent set of transition energies and radiative transition data for the main states of the $2s^2 2p^4$, $2s 2p^5$, $2p^6$, $2s^2…

Electronic structure calculations obtained with an approach with density functional theory with an enhanced local Coulomb interaction, DFT+$U$, are presented for the relativistic magnetic insulator Sr$_{2}$IrO$_{4}$. The results are in…

Density functional based simulations are employed to explore magnetoelectric effects in iron-based oxides, showing a unique layered structure. We theoretically predict CaFeO2 to be a promising magnetoelectric, showing…

Nonequilibrium electron dynamics in solids is an important subject from both fundamental and technological points of view. The recent development of laser technology has enabled us to study ultrafast electron dynamics in the time domain.…

We study the distortions of equilibrium spectra of relic neutrinos due to the interactions with electrons, positrons, and neutrinos in the early Universe. We solve the integro-differential kinetic equations for the neutrino density matrix,…

We have performed calculations of the electronic structure of LaCoO3 from first principles, assuming the atomistic construction of matter and the electrostatic origin of the crystal-field splitting. In our atomic-like approach QUASST the d…

We use the many techniques of alloy theory to study antiferromagnetic NiO, considered as an alloy of spin-up and spin-down Ni atoms. The questions are: the true antiferromagnetic ground state and the possibility of obtaining ferrimagnetic…

A procedure for studying low energy neutrinos processes using hadronic physics ideas is proposed. We describe how the neutrino-neutrino interactions can be modelled using massive gauge theories. The mass of the gauge bosons is created by…

Three fundamentally different electronic structures for 3d electron states in LaMnO3, discussed in the current literature, have been presented. We are in favour of the localized electron atomic-like crystal-field approach that yields the…

First principles electronic structure calculations have been carried out on ordered double perovskites Sr_2B'B"O_6 (for B' = Cr or Fe and B" 4d and 5d transition metal elements) with increasing number of valence electrons at the B-sites,…

A hexagonal oxynitride (Li0.88_0.12)Nb3.0(O0.13N0.87)4 was synthesized through ammonia nitridation of LiNb3O8. The structural analysis revealed that this oxynitride consists of alternate stacking of octahedral and prismatic layers with…