相关论文: Effect of local Coulomb interactions on the electr…

The electronic band structures, density of states plots and magnetic moments of Fe$_{2 }$MnSi, Fe$_{2 }$MnAl, and Co$_{2 }$MnGe are studied by using the first principles calculations. The FM solutions using LSDA without \textit{U} show the…

We study the role of static and dynamical Coulomb correlation effects on the electronic and magnetic properties of individual Mn, Fe and Co adatoms deposited on the CuN surface. For these purposes, we construct a realistic Anderson model,…

The electronic structure and numerous magnetic properties of MnBi magnetic systems are investigated using local spin density approximation (LSDA) with on-cite Coulomb correlations (LSDA+$U$) included. We show that the inclusion of Coulomb…

We investigate how the ligand substitution affects the intra-molecular spin exchange interactions, studying a prototypal family of single-molecule magnets comprising dodecanuclear cluster molecules [Mn12O12(COOR)16]. We identify a simple…

We report the importance of anisotropic Coulomb interactions in DFT+U calculations of the electronic and magnetic properties of Mn$_3$O$_4$. The effects of anisotropic interactions in Mn$^{2+}$ and Mn$^{3+}$ are separately examined by…

In his Comment (cond-mat/0104353), Shen points out that the on-site Coulomb interaction, that can cause charge order in half-doped manganites, also destabilizes the magnetic CE-phase observed in these systems. This is a valid observation,…

Defects intentionally introduced into magnetic materials often have a profound effect on the physical properties. Specifically tailored neutron spectroscopic experiments can provide detailed information on both the local exchange…

Results of LSDA and LSDA+U calculations of the electronic structure and magnetic configurations of the 50% hole-doped pseudocubic perovskite La0.5Sr0.5MnO3 and double layered LaSr2Mn2O7 are presented. We demonstrate that the on-site Coulomb…

Electronic structure of the transition metal (TM) dopants in ZnO is calculated by first principles approach. Analysis of the results is focused on the properties determined by the intrashell Coulomb coupling. The role of both direct and…

A detailed study of the electronic structure and magnetic configurations of the 50 % hole-doped double layered manganite LaSr$_2$Mn$_2$O$_7$ is presented. We demonstrate that the on-site Coulomb correlation (U) of Mn d electrons {\it (i)}…

We present first-principles investigation of the electronic structure and magnetic properties of uranium monochalcogenides: US, USe, UTe. The calculations were performed by using recently developed LDA+U+SO method in which both Coulomb and…

Coulomb interaction between electrons on p-orbitals of oxygen atom in strongly correlated compounds is not negligible, since its value (U_p) has comparable order of magnitude with the value of Coulomb interaction on d-orbitals of transition…

We perform inelastic neutron scattering measurements on the molecular nanomagnet Mn_12-acetate to measure the excitation spectrum up to 45meV (500K). We isolate magnetic excitations in two groups at 5-6.5meV (60-75K) and 8-10.5meV…

Correlated phenomena such as magnetism and Mott phase are a very controversial issue in two-dimensional transition metal dichalcogenides (TMDCs). With the aim of finding the value of correlation strength and understanding the origin of…

The magnetic and non-magnetic ground states of the periodic Anderson model with Coulomb interaction between $f$-electrons on the nearest-neighbour(NN) sites are investigated using a variational method, which gives exact calculation of the…

We have developed a fully microscopic theory of magnetic properties of the prototype molecular magnet Mn12. First, the intra-molecular magnetic properties have been studied by means of first-principles density functional-based methods, with…

Correlation effects play an important role in the electronic structure of half-metallic (HM) magnets. In particular, they give rise to non-quasiparticle states above (or below) the Fermi energy at finite temperatures that reduce the spin…

The influence of local electronic correlations on the properties of colossal magnetoresistance manganites is investigated. To this end, a ferromagnetic two-band Kondo lattice model is supplemented with the local Coulomb repulsion missing in…

We investigated the effect of on-site Coulomb interactions on the structural and magnetic ground state of the fullerene C$_{20}$ based on density-functional-theory calculations within the local density approximation plus on-site Coulomb…

We have obtained new inelastic neutron scattering (INS) data for the molecular magnet Mn12-acetate which exhibit at least six magnetic peaks in the energy range 5-35 meV. These are compared with a microscopic Heisenberg model for the 12…