相关论文: First-principles study of the electronic and magne…

We theoretically investigate the ground state magnetic properties of the brownmillerite phase of SrCoO2.5. Strong correlations within Co d electrons are treated within the local spin density approximations of Density Functional theory (DFT)…

We have investigated the influence of 3d-4f spin interaction on magnetic and magnetocaloric properties of DyCrO$_4$ and HoCrO$_4$ compounds by magnetization and heat capacity measurements. Both the compounds exhibit complicated magnetic…

The lattice constant, bulk modulus and shear constant of TbN are calculated by means of density functional theory (DFT) in the local density approximation (LDA) and generalized gradient approximation (GGA), with 4f-states treated as valence…

The local electronic structure of Nd2CuO4 is determined from ab-initio cluster calculations in the framework of density functional theory. Spin-polarized calculations with different multiplicities enable a detailed study of the charge and…

We investigate the electronic and structural properties of CuO, which shows significant deviations from the trends obeyed by other transition-metal monoxides. Using an extended Hubbard corrective functional, we uncover an orbitally ordered…

The electronic structure and magnetic properties of a single Fe adatom on a CuN surface have been studied using density functional theory in the local spin density approximation (LSDA), the LSDA+U approach and the local density…

A systematic first-principle study is performed to calculate the lattice parameters, electronic structure, and thermodynamic properties of UN using the local-density approximation (LDA)+\emph{U} and the generalized gradient approximation…

The structural and magnetic properties of spinel compounds $CoB_2O_4$ (B=Cr,Mn and Fe) are studied using the DFT+U method and generalized gradient approximation (GGA). We concentrate on understanding the trends in the properties of these…

We have performed an extensive test of the ability of density functional theory within several approximations for the exchange-correlation functional, local density approximation+Hubbard $U$ and local density approximation + dynamic mean…

Cubic crystal structure and regular octahedral environment of Ir$^{4+}$ render antifluorite-type K$_2$IrCl$_6$ a model fcc antiferromagnet with a combination of Heisenberg and Kitaev exchange interactions. High-resolution synchrotron powder…

We use an exact numerical diagonalization method to calculate the dynamical spin structure factors (DSFs) of three ab-initio models and one ab-initio-guided model for a honeycomb-lattice magnet $\alpha$-RuCl$_3$. We also use thermal pure…

We explore spin dynamics in Cu(1,3-bdc), a quasi-2D topological magnon insulator. The results show that the thermal evolution of Land\'e $g$-factor ($g$) is anisotropic: $g_\textrm{in-plane}$ reduces while $g_\textrm{out-plane}$ increases…

We use density functional theory to study the structural, magnetic and electronic structure of the organo-metallic quantum magnet $\mathrm{NiCl_2-4SC(NH_2)_2}$ (DTN). Recent work has demonstrated the quasi-1D nature of the molecular crystal…

We investigate the effect of pressure on the electronic and magnetic states of CdV$_2$O$_4$ by using ab initio electronic structure calculations. The Coulomb correlation and spin-orbit coupling play important role in deciding the…

We study the high magnetic field regime of the antiferromagnetic insulator Cs$_2$CuCl$_4$ by expressing the spin-1/2 operators in the relevant Heisenberg model in terms of hard-core bosons and implementing the hard-core constraint via an…

Using a combined local density functional theory (LDA-DFT) and quantum Monte Carlo (QMC) dynamic cluster approximation approach, the parameter dependence of the superconducting transition temperature Tc of several single-layer hole-doped…

We report a detailed examination the magnetic structure of anhydrous cupric chloride CuCl2 carried out by powder neutron diffraction, magnetic susceptibility and specific heat measurements on polycrystalline and single crystal samples as…

The complex surface impedance of a number of GdBa$_2$Cu$_3$O$_{7-\delta}$ single crystals has been measured at 10, 15 and 21 GHz using a cavity perturbation technique. At low temperatures a marked increase in the effective penetration depth…

The effective on-site Coulomb interaction (Hubbard $U$) between 5$f$ electrons in actinide metals (Th-Cf) is calculated with the framework of density-functional theory (DFT) using linear response approach. The $U$ values seldom rely on the…

A combination of density functional theory in its local density approximation (LDA) with k- and $\omega $ dependent self-energy found from fluctuational-exchange-type random phase approximation (FLEX-RPA) is utilized here to study…