相关论文: Exchange integrals and magnetization distribution …

We have performed inelastic neutron scattering on a single crystal sample of Sr14Cu24O41 to study the spin dynamics of the Cu2O3 spin ladder layers, and CuO2 chains. Data collected with incident energies of 50 meV, 200 meV, 350 meV and 500…

We have calculated the chemical trend of magnetic exchange parameters ($J_{dd}$, $N \alpha$, and $N \beta$) of Zn-based II-VI semiconductors ZnA (A=O, S, Se, and Te) doped with Co or Mn. We show that a proper treatment of electron…

Heisenberg-type spin-chain materials have been extensively studied over the years, yet not much is known about their behavior in the presence of disorder. Starting from BaCu$_2$Si$_2$O$_7$, a typical spin-1/2 chain system, we investigate a…

The magnetic structure of the edge sharing cuprate compound Li2CuO2 has been investigated by means of ab initio electronic structure calculations. The first and second neighbor in-chain magnetic interactions are calculated to be -142 K and…

We have investigated the quasi-one dimensional Ni-chain compound PbMn$_2$Ni$_6$Te$_2$O$_{18}$ using theoretical DFT calculations, inelastic neutron scattering and optical spectroscopy in order to understand the nature of magnetic exchange…

We study electronic and magnetic properties of the quasi-one-dimensional spin-1/2 magnet Ba3Cu3Sc4O12 with a distinct orthogonal connectivity of CuO4 plaquettes. An effective low-energy model taking into account spin-orbit coupling was…

A consistent picture on the mean-field level of the magnetic properties and electronic structure of the superconducting itinerant ferromagnet UGe$_2$ is shown to require inclusion of correlation effects beyond the local density…

In this paper we report comprehensive experimental and theoretical investigation of magnetic and electronic properties of the intermetallic compounds Pr2Fe17 and Gd2Fe17. For the first time electronic structure of these two systems was…

By means of the LSDA+U method and the Green function method, we investigate the electronic and magnetic properties of the new material of Sr$_8$CaRe$_3$Cu$_4$O$_{24}$. Our LSDA+U calculation shows that this system is an insulator with a net…

The magnetization of Pb_{1-x}Eu_{x}Te samples with x = 1.9, 2.6 and 6.0% was measured at 20 mK in fields up to 50 kOe, and at 0.6 K in fields up to 180 kOe. The 20 mK data show the magnetization steps (MSTs) arising from pairs and from…

We calculate the nature of magnetic interactions in transition-metal doped ZnO using the local spin density approximation and LSDA+\textit{U} method of density functional theory. We investigate the following four cases: (i) single…

The parent compounds of iron-based superconductors are magnetically-ordered bad metals, with superconductivity appearing near a putative magnetic quantum critical point. The presence of both Hubbard repulsion and Hund's coupling leads to…

Follow-up neutron measurements, performed on a sample much larger than the one used in the original study, show that in the energy range 0.5-45 meV the magnetic excitations in BaCu2SiGeO7 are indistinguishable from those in conventional…

We use the LDA+U method to study the possibility of exciton condensation in perovskites of transition metals with $d^6$ electronic configuration such as LaCoO$_3$. For realistic interaction parameters we find several distinct solutions…

We consider the square lattice Heisenberg antiferromagnet with plaquette ring exchange and a finite interlayer coupling leading to a consistent description of the spin-wave excitation spectrum in La2CuO4. The values of the in-plane exchange…

Establishing the physical mechanism governing exchange interactions is fundamental for exploring exotic phases such as the quantum spin liquids (QSLs) in real materials. In this work, we address exchange interactions in…

The spin-1/2 alternating Heisenberg chain system Na$_3$Cu$_2$SbO$_6$ features two relevant exchange couplings: $J_{1a}$ within the structural Cu$_2$O$_6$ dimers and $J_{1b}$ between the dimers. Motivated by the controversially discussed…

We report density functional studies of the Fe$_{1-x}$Cu$_x$Se alloy done using supercell and coherent potential approximation methods. Magnetic behavior was investigated using the disordered local moment approach. We find that Cu occurs in…

We study exchange couplings in the organic magnets copper(II) phthalocyanine (Cu(II)Pc) and manganese(II) phthalocyanine (Mn(II)Pc) by a combination of Green's function perturbation theory and \textsl{ab initio} density-functional theory…

The magnetism of magnetoelectric $S$ = 3/2 pyroxenes LiCrSi$_2$O$_6$ and LiCrGe$_2$O$_6$ is studied by density functional theory (DFT) calculations, quantum Monte Carlo (QMC) simulations, neutron diffraction, as well as low-field and…