相关论文: Ab initio pseudopotential study of Fe, Co, and Ni …

A novel self-consistent implementation of Hedin's GW perturbation theory is introduced. This finite-temperature method uses Hartree-Fock wave functions to represent Green's function. GW equations are solved with full potential linear…

A systematic experimental study of Gilbert damping is performed via ferromagnetic resonance for the disordered crystalline binary 3d transition metal alloys Ni-Co, Ni-Fe and Co-Fe over the full range of alloy compositions. After accounting…

Self consistent GW approach (scGW) has been applied to calculate the ground state properties (equilibrium Wigner-Seitz radius $S_{WZ}$ and bulk modulus $B$) of 3d transition metals Sc, Ti, V, Fe, Co, Ni, and Cu. The approach systematically…

The effects of magnetism on the Bain transformation of $\alpha$-phase FeNi systems are investigated by using the full potential linearized augmented plane wave (FLAPW) method based on the generalized gradient approximation (GGA). We found…

Magnetic properties of Fe, Co, and Ni at finite temperatures have been investigated on the basis of the first-principles dynamical CPA (Coherent Potential Approximation) combined with the LDA (Local Density Approximation) + $U$ Hamiltonian…

We examine the influence of the relativistic effects within the linear augmented plane wave method (LAPW) for solids and propose a few alternative ways to accurately take them into account: (1) we introduce new radial dependencies for LAPW…

The quasiparticle band structures of 3d transition metals, ferromagnetic Fe, Ni and paramagnetic Cu, are calculated by the GW approximation. The width of occupied 3d valence band, which is overestimated in the LSDA, is in good agreement…

Magnetic nanoparticles are important building blocks for future technologies ranging from nano-medicine to spintronics. Many related applications require nanoparticles with tailored magnetic properties. However, despite significant efforts…

We present an $\it{ab}$ $\it{initio}$ calculation of the exchange coupling for Fe/Nb multilayers using the self-consistent full-potential linearized augmented-plane wave (FLAPW) method. The exchange correlation potential has been treated in…

We calculate transverse spin susceptibility in the linear response method based on the ground states determined in the quasi-particle self-consistent $GW$ (QSGW) method. Then we extract spin wave (SW) dispersions from the susceptibility. We…

This work presents electronic and magnetic properties of selected members in the cubic Laves phase series Nd1-xPrxCoNi and Ce0.25Pr0.75CoNi, together with the corresponding binary compositions (NdCo2, NdNi2, PrCo2, PrNi2, CeCo2, CeNi2),…

We present a new, all-electron implementation of the GW approximation and apply it to wurtzite ZnO. Eigenfunctions computed in the local-density approximation (LDA) by the full-potential linearized augmented-plane-wave (LAPW) or the…

We provide a straightforward and numerically efficient procedure to perform local density approximation + Hubbard I (LDA+HIA) calculations, including self-consistency over the charge density, within the full potential linearized augmented…

The magnetic and electronic structures of $3d$ impurity atoms from Sc to Zn in ferromagnetic body-centered cubic iron are investigated using the all-electron full-potential linearized augmented plane-wave method based on the generalized…

The magnetic moments per Fe atom in high-$T{_\textrm{c}}$ iron-based superconducting compounds, BaFe$_{2}$As$_{2}$ and LaFeAsO obtained from the first-principles calculation with local-spin-density approximation are much larger than those…

Using the full-potential linearized-augmented-plane-wave (FLAPW) method, we have analyzed systematically the trends in the structural and electronic properties of the 3d and 4d transition-metal oxides SrMO_3 (M = Ti, V, Zr and Nb). The…

The full potential all electron linearized augmented plane wave plus local orbitals (FP-LAPW + lo) method, as implemented in the suite of software WIEN2K, has been used to systematically investigate the structural, electronic, and magnetic…

We used our previously implemented GW approximation (GWA) based on the all-electron full-potential projector augmented wave (PAW) method to study the optical properties of small, medium and large-band-gap semiconductors: Si, GaAs, AlAs,…

The total and magnetically resolved Compton profiles are analyzed within the combined density functional and dynamical mean field theory for the transition metal elements Fe and Ni. A rather good agreement between the measured and computed…

We present first-principles electronic structure calculations of Mn doped III-V semiconductors based on the local spin-density approximation (LSDA) as well as the self-interaction corrected local spin density method (SIC-LSD). We find that…