相关论文: First-principles study of the electronic and magne…
The realization of the stable structure of Heusler compounds and the study of different properties is an important step for their potential application in spintronics and magnetoelectronic devices. In this paper, using the plane-wave…
Theoretically, various physical properties of AV$_{2}$O$_{4}$ (A=Zn, Cd and Mg) spinels have been extensively studied for last 15 years. Besides of this, no systematic comparative study has been done for these compounds, where the material…
We synthesized a series of GdFe$_{1-x}$Co$_x$AsO polycrystalline samples ($0 \leq x \leq 1$) by using a solid state reaction method and present a systematic study on the physical properties by means of electrical resistivity $\rho(T)$,…
The classical Heisenberg type spin Hamiltonian is widely used for simulations of finite temperature properties of magnetic metals often using parameters derived from first principles calculations. In itinerant electron systems, however, the…
Quantum triangular-lattice antiferromagnets are important prototype systems to investigate phenomena of the geometrical frustration in condensed matter. Apart from highly unusual magnetic properties, they possess a rich phase diagram…
We investigated the effect of spin polarization on the structural properties and gradient of electric field (EFG) on Sn, In, and Cd impurity in RSn$_3$ (R=Sm, Eu, Gd) and RIn$_3$ (R=Tm, Yb, Lu) compounds. The calculations were performed…
We report temperature (T) dependence (2-330 K) of DC and AC magnetization (M), isothermal remnant magnetization (M_IRM), heat capacity (C), electrical resistivity (rho), and magnetoresistance (MR) of a ternary intermetallic compound,…
In this work using the density functional theory (DFT), we have studied the structural, electronic and magnetic properties of uranium dioxide with antiferromagnetic 1k-, 2k-, and 3k-order structures. Ordinary approximations in DFT, such as…
The electronic structure and magnetic properties of CaCr$\mathrm{O}_3$ have been calculated by two methods, including hybrid-exchange density-function theory and density-functional theory + $U$. The computed densities of states from both of…
Strongly correlated systems containing d/f-electrons present a challenge to conventional density functional theory (DFT), such as the widely used local density approximation (LDA) or generalized gradient approximation (GGA). In this work,…
Plutonium dioxide is of high technological importance in nuclear fuel cycle and is particularly crucial in long-term storage of Pu-based radioactive waste. Using first-principles density-functional theory, in this paper we systematically…
Multi-band Gutzwiller-correlated wave functions reconcile the contrasting concepts of itinerant band electrons versus electrons localized in partially filled atomic shells. The exact evaluation of these variational ground states in the…
The upper critical magnetic field H_{c2} in thin-film FSF trilayer spin-valve cores is studied experimentally and theoretically in geometries perpendicular and parallel to the heterostructure surface. The series of samples with variable…
The hyperfine interactions at the uranium site in the antiferromagnetic USb2 compound were calculated within the density functional theory (DFT) employing the augmented plane wave plus local orbital (APW+lo) method. We investigated the…
Although the density functional theory plus Hubbard $U$ correction method (DFT+U) is broadly used to study electronic structure of strongly correlated materials, the extension of this method to electron-phonon $g$ matrices has received…
Effects of electron correlation on the electronic structure and magnetic properties of the Gd(0001) surface are investigated using of the full-potential linearized augmented plane wave implementation of correlated band theory ("LDA+U"). The…
We discuss the theory and implementation of the finite temperature coupled cluster singles and doubles (FT-CCSD) method including the equations necessary for an efficient implementation of response properties. Numerical aspects of the…
We investigate thermal and magnetic properties of the double spin chain compound KCuCl_3 via an exactly solved ladder model with strong rung interaction. Results from the analysis of the thermodynamic Bethe Ansatz equations suggests the…
We present a systematic computational study of the effect of uniaxial strain on the magnetic properties of GdRu$_2$Si$_2$, a centrosymmetric material known to host a field-induced skyrmion lattice (SkL). Using first-principles density…
Multiple spin density waves and related vortex-type magnetic structures in the itinerant electron system with inversion symmetry have been investigated on the basis of the Hubbard model and the generalized Hartree-Fock approximation…