相关论文: Ferrimagnetism in the double perovskite Ca2FeOsO6:…

The structural, electronic and magnetic properties of Fe7S8 material have been studied within the framework of the ab-initio calculations, the mean field approximation (MFA) and Monte Carlo simulation (MCS). Our study shows that two forms…

The geometrically frustrated double perovskite Ba2YMoO6 is characterized by quantum s=1/2 spins at the Mo5+ sites of an undistorted face-centered cubic (FCC) lattice. Previous low-temperature characterization revealed an absence of static…

This study is aimed at exploring the electronic, magnetic, and magneto-optical properties of double perovskites Ca$_2$FeIrO$_6$ and Ca$_2$CoIrO$_6$ {with monoclinic structure (space group P21/$c$) } in order to examine their potential…

Interplay of spin-orbit coupling and vibronic coupling on heavy $d^1$ site of cubic double perovskites is investigated by ab initio calculations. The stabilization energy of spin-orbital-lattice entangled states is found comparable to or…

By expanding the wave function in plane waves, we use the pseudopotential method of density functional theory within the generalized gradient approximation to calculate the effective magnetic coupling energies of the S=5/2 spins in the Fe2…

We report neutron scattering experiments which reveal a large spin gap in the magnetic excitation spectrum of weakly-monoclinic double perovskite Sr2ScOsO6. The spin gap is demonstrative of appreciable spin-orbit-induced anisotropy, despite…

We study magnetism on the fcc lattice with tetragonal distortions, with general exotic directional magnetic interactions allowed by symmetry. We consider two models, corresponding to a uniform tetragonal distortion, or a two-sublattice…

Electronic structure calculations of the Verwey ground state of magnetite, Fe3O4, using density functional theory with treatment of on-site Coulomb interactions (DFT+U scheme) are reported. These calculations use the recently-published…

Conflicting interpretations of experimental data preclude the understanding of the quantum magnetic state of spin-orbit coupled $d^2$ double perovskites. Whether the ground state is a Janh-Teller-distorted order of quadrupoles or the…

A clear physics picture of TbBaCo$_{2}$O$_{5.5}$ is revealed on the basis of density functional theory calculations. An antiferromagnetic (AFM) superexchange coupling between the almost high-spin Co$^{3+}$ ions competes with a ferromagnetic…

Polarization induced spin switching of atoms in magnetic materials opens for possibilities to design and develop advanced spintronic devices, in particular, storage devices where the magnetic state can be controlled by an electric field. We…

We report an unusual magnetic ground state in single-crystal, double-perovskite Ba2YIrO6 and Sr doped Ba2YIrO6 with Ir5+(5d4) ions. Long-range magnetic order below 1.7 K is confirmed by DC magnetization, AC magnetic susceptibility and heat…

We present a thorough $^{77}$Se NMR study of a single crystal of the magnetoelectric compound Cu$_2$OSeO$_3$. The temperature dependence of the local electronic moments extracted from the NMR data is fully consistent with a magnetic phase…

This study investigates the spin-orbital states of FePS3 and FePSe3 monolayers and the origin of their Ising zigzag AFM, using DFT, crystal field level diagrams, superexchange analyses, and parallel tempering MC simulations. Our…

We explore the relative strengths of spin orbit coupling and crystal field splitting in the Ir5+ compounds Ba2-xSrxYIrO6. In the case of strong spin orbit coupling and regular Ir5+ octahedra, one expects a nonmagnetic J = 0 state; in the…

We report a first-principles study of the magnetic properties, site disorder and magneto-structural coupling in multiferroic gallium ferrite (GFO) using local spin density approximation (LSDA+U) of density functional theory. The…

To understand the collinear-magnetism-driven ferroelectricity in multiferroic Ca3CoMnO6 compound, we have established an elastic diatomic Ising spin-chain model with axial-next-nearest-neighbor interaction to describe its magnetoelectric…

The substitution of cobalt and nickel for manganese in the perovskite manganate LaBiMn2O6+d; has been realized, leading to the perovskites LaBiMn2-x(M)xO6+d, with M = Co, Ni and x =0-2/3. In contrast to the literature those phases are found…

We report a theoretical study of the effects of electronic correlations, magnetic properties, and chemical bonding in the recently synthesized high-pressure orthorhombic phase of FeN$_2$ using the DFT+dynamical mean-field theory approach.…

In 5$d^2$ Mott insulators with strong spin-orbit coupling, the lowest pseudospin states form a non-Kramers doublet, which carries quadrupolar and octupolar moments. A family of double perovskites where magnetic ions form a face-centered…