相关论文: The atomic-start description of NiO

We report polarized and unpolarized neutron scattering measurements of the magnetic order in single crystals of Na0.5CoO2. Our data indicate that below T_N=88 K the spins form a novel antiferromagnetic pattern within the CoO2 planes,…

The orbital contribution to the magnetic moment of the transition metal ion in the isostructural weak ferromagnets ACO$_3$ (A=Mn,Co,Ni) and FeBO$_3$ was investigated by a combination of first-principles calculations, non-resonant x-ray…

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…

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…

We report the results of magnetization, heat capacity and neutron scattering studies of LaVO3 single crystals. From the neutron diffraction studies, it was found that the compound is magnetically ordered with a C-type antiferromagnetic spin…

Using a combination of single-crystal neutron scattering and reverse Monte Carlo refinements, we study the magnetic structure of paramagnetic MnO at a temperature (160\,K) substantially below the Curie-Weiss temperature…

Contrary to the antiferromagnetic and insulating character of bulk NiO, one-dimensional chains of this material can become half-metallic due to the lower coordination of their atoms. Here we present ab initio electronic structure and…

Elastic and inelastic neutron scattering measurements have been carried out to investigate the magnetic properties of superconducting (Tc~8K) HoNi2B2C. The inelastic measurements reveal that the lowest two crystal field transitions out of…

Both spin and orbital degrees of freedom contribute to the magnetic moment of isolated atoms. However, when inserted in crystals, atomic orbital moments are quenched because of the lack of rotational symmetry that protects them when…

Motivated by the recent neutron diffraction experiment on $YVO_3$, we consider a microscopic model where each $V^{3+}$ ion is occupied by two 3d electrons of parallel spins with two fold degenerate orbital configurations. The mean field…

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 first principles calculations of the magnetic and orbital properties of Ba$_2$NaOsO$_6$ (BNOO), a 5$d^1$ Mott insulator with strong spin orbit coupling (SOC) in its low temperature emergent quantum phases. Our computational…

The antiferromagnetic mixed valence ternary oxide $\alpha$-CoV$_{3}$O$_{8}$ displays disorder on the Co$^{2+}$ site that is inherent to the $Ibam$ space group. The zero field structural and dynamic properties of…

We report a first-principles projector augmented wave (PAW) study on Na$_{0.5}$CoO$_2$. With the sodium ion ordered insulating phase being identified in experiments, pure density functional calculations fail to predict an insulating ground…

The spin-orbital entanglement in $5d^1$ transition metal ions embedded in double perovskites, where anomalous effective magnetic dipole moments are frequently observed, is quantified by the spin-orbital von Neumann entropy $\Delta S_{\rm…

Inelastic neutron scattering on the spin-chain compound Sr$_3$NiIrO$_6$ reveals gapped quasi-1D magnetic excitations. The observed one-magnon band between 29.5 and 39 meV consists of two dispersive modes. The spin wave spectrum could be…

Motivated by recent experiments, we present a comprehensive theoretical study of the geometrically frustrated strongly correlated magnetic insulator Mn$_3$O$_4$ spinel oxide based on a microscopic Hamiltonian involving lattice, spin and…

NiO is a good candidate for ultrafast magnetic switching because of its large spin density, antiferromagnetic order, and clearly separated intragap states. In order to detect and monitor the switching dynamics, we develop a systematic…

We report a comprehensive neutron diffraction study of the crystal structure and magnetic order in a series of single-crystal and powder samples of SrFeO$_{3-\delta}$ in the vacancy range $0 \leq \delta \leq 0.23$. The data provide detailed…

The electronic spectrum, energy gap and local magnetic moment of paramagnetic NiO are computed by using the local density approximation plus dynamical mean-field theory (LDA+DMFT). To this end the noninteracting Hamiltonian obtained within…