相关论文: Accurate projected augmented wave datasets for BaF…

The so-called local density approximation plus the multi-orbital mean-field Hubbard model (LDA+U) has been implemented within the all-electron projector augmented-wave method (PAW), and then used to compute the insulating antiferromagnetic…

We report on a thorough optical investigation of BaFe$_2$As$_2$ over a broad spectral range and as a function of temperature, focusing our attention on its spin-density-wave (SDW) phase transition at $T_{SDW}=135$ K. While BaFe$_2$As$_2$…

Systematic local structural studies of Ba$_{1-x}$K$_x$Fe$_2$As$_2$ system are undertaken at room temperature using atomic pair distribution function (PDF) analysis. The local structure of the Ba$_{1-x}$K$_x$Fe$_2$As$_2$ is found to be well…

Energy dissipation and particle acceleration in the collisionless magnetotail plasma remain incompletely understood. While Kinetic Alfv\'en Waves (KAWs) are widely hypothesized to mediate these processes, observational characterization of…

We report an infrared optical study of the pnictide high-temperature superconductor BaFe$_{1.84}$Co$_{0.16}$As$_{2}$ and its parent compound BaFe$_{2}$As$_{2}$. We demonstrate that electronic correlations are moderately strong and do not…

Pair atomic density fitting (PADF) is a promising strategy to reduce the scaling with system size of quantum chemical methods for the calculation of the correlation energy like the direct random phase approximation (RPA) or second-order…

Photoemission data taken with hard X-ray radiation on cleaved single crystals of the barium parent compound of the MFe$_2$As$_2$ pnictide high temperature superconductor family are presented. Making use of the increased bulk-sensitivity…

We have implemented the so called GW approximation (GWA) based on an all-electron full-potential Projector Augmented Wave (PAW) method. For the screening of the Coulomb interaction W we tested three different plasmon-pole dielectric…

In order to increase the accuracy of the linearized augmented plane wave method (LAPW) we present a new approach where the plane wave basis function is augmented by two different atomic radial components constructed at two different…

The $GW$ approach of many-body perturbation theory (MBPT) has become a common tool for calculating the electronic structure of materials. However, with increasing number of published results, discrepancies between the values obtained by…

The isovalent-substituted iron-pnictide superconductor SrFe$_{2}$(As$_{1-x}$P$_{x}$)$_{2}$ ($x$=0.35) has a slightly higher optimum critical temperature than the similar system BaFe$_{2}$(As$_{1-x}$P$_{x}$)$_{2}$, and its parent compound…

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,…

Semi-empirical interatomic potentials have been developed for Al, alpha-Ti, and gamma-TiAl within the embedded atomic method (EAM) by fitting to a large database of experimental as well as ab-initio data. The ab-initio calculations were…

We provide accurate projected augmented wave (PAW) datasets for rare-earth (RE) elements with some suggested Hubbard U values allowing efficient plane-wave calculations. Solid state tests of generated datasets were performed on rare-earth…

We have determined the spatial distribution of the magnetisation induced by a field of 9 T in the tetragonal phase of BaFe2As2 using polarised neutron diffraction. Magnetic structure factors derived from the polarisation dependence of the…

We present an implementation of the linear density response function within the projector-augmented wave (PAW) method with applications to the linear optical and dielectric properties of both solids, surfaces, and interfaces. The response…

We study the charge-density wave phase in $\textup{TiSe}_2$ by using first principle calculations. We show that, regardless of the local functional used and as long as the cell parameters are in agreement with the experiment,…

We use high resolution angle-resolved photoemission spectroscopy to study the band structure and Fermi surface topology of the BaFe$_2$As$_2$ iron pnictides. We observe two electron bands and two hole bands near the X-point, $(\pi,\pi)$ of…

We present results from a comprehensive partial-wave analysis of pi+-p elastic scattering and charge-exchange data, covering the region from threshold to 2.1 GeV in the lab pion kinetic energy, employing a coupled-channel formalism to…

For more than three decades, nearly free electron elemental metals have been a topic of debate because the computed bandwidths are significantly wider in the local density approximation to density-functional theory (DFT) than indicated by…