相关论文: NiO - from first principles

First-principles calculations are performed to investigate f magnetism in A$_2$Ti$_2$O$_7$ (A=Eu, Gd, Tb, Dy, Ho, Er, Yb) magnetic pyrochlore oxides. The Hubbard U parameter and the relativistic spin orbit correction is applied for more…

Density functional theory has demonstrated remarkable predictive power in calculating magnetic properties at zero temperature. At finite temperatures, thermally excited phonons may affect magnetism. Efficient ab-initio methods to calculate…

The series of nickel-oxide compounds LaNiO$_3$ (formal Ni$(d^7)$), La$_2$NiO$_4$ (formal Ni$(d^8)$) and LaNiO$_2$ (formal Ni$(d^9)$) is investigated by first-principles many-body, using a combination of density functional theory,…

This paper reviews and summarizes the recent first-principles theoretical studies of the structural stability, electronic structure, optical and magnetic properties of nonmetal-doped TiO$_2$. The first section presents a comparison study of…

The effect of orbital degrees of freedom on the exchange interactions in the spin-1 quasi-one-dimensional antiferromagnet CaV2O4 is systematically studied. For this purpose a realistic low-energy model with the parameters derived from the…

As a member of the Ruddlesden-Popper Ln$_{n+1}$Ni$_n$O$_{3n+1}$ series rare-earth-nickelates, the Pr4Ni$_3$O$_{10}$ consists of infinite quasi-two-dimensional perovskite-like Ni-O based layers. Although a metal-to-metal phase transition at…

With the development of electronic structure theory, a new class of materials - quantum ones has been recognized by the community. Traditionally, it has been believed that the properties of such compounds cannot be described within the…

A non-trivial balance between Coulomb repulsion and kinematic effects determines the electronic structure of correlated electron materials. The use electromagnetic fields strong enough to rival these native microscopic interactions allows…

Using first principles calculations within DFT based on the full potential APW+lo method, we calculated the electronic and magnetic structures for the ferromagnetic and antiferromagnetic states of La2MnNiO6 and analyzed the site projected…

Using highly correlational quantum chemistry we compute from first principles the contributions of the electric dipoles and quadupoles, and magnetic dipoles to the nonlinear optics of NiO. The material is modeled as a doubly embedded…

In this chapter we present basic concepts of neutrino physics. We start with a brief introduction to the standard model electroweak sector, followed by calculations of some relevant neutrino interaction cross sections. We obtain the…

We demonstrate that the frozen-ion contribution to the flexoelectric coefficient is given solely in terms of the sum of third moments of the charge density distortions induced by atomic displacements, even for ferroelectric or piezoelectric…

The magnetic, dielectric and structural properties of type-I multiferroic KNiPO$_4$ have been investigated by neutron powder diffraction, magnetization, dielectric and high temperature synchrotron-XRD measurements. Below the N\'{e}el…

We use a combination of optical spectra, first principles calculations, and energy dependent magneto-optical measurements to elucidate the electronic structure and to study the phase diagram of Ni$_3$V$_2$O$_8$. We find a remarkable…

We discuss the triple-$\vec{q}^X$ structures for the ordered cubic phase of NpO$_2$, which are $Pn{\bar 3}m$ and $Pa{\bar 3}$. A special care should be taken to discriminate between these two cases. We analyze the relevant structure-factor…

The five J$\Pi$ levels within a $np^2$ or $np^4$ ground state complex provide an excellent testing ground for the comparison of theoretical line ratios with astrophysically observed values, in addition to providing valuable electron…

We report a temperature-dependent neutron diffraction (ND) study on polycrystalline monoclinic BaIrO$_3$ which is famous for charge density wave (CDW) and weak ferromagnetic phase transitions at T$_C$$\sim$180 K simultaneously. A Rietveld…

First-principles calculation of nonlinear magneto-optical effects has become an indispensable tool to reveal the geometric and topological nature of electronic states and to understand light-matter interactions. While intriguingly rich…

The absorption of a photon and the emission of an electron is not a simple, two-particle process. The complicated many-electron features observed during core photo-ionization can therefore reveal many of the hidden secrets about the ground…

Ni2SiO4, Liebenbergite, is an example of a quasi-one-dimensional magnet made up of frustrated corner sharing triangles of Ni2+ (S = 1) ions that propagate parallel to the b axis. Ni2SiO4 is isostructural with olivine, a common mineral of…