相关论文: Accurate projected augmented wave datasets for BaF…
We present an efficient implemention of a non-equilibrium Green function (NEGF) method for self-consistent calculations of electron transport and forces in nanostructured materials. The electronic structure is described at the level of…
The Kohn-Sham orbital kinetic energy density $\tau_\sigma(\vec{r}) = \sum_{i} w_{i\sigma} \big|\nabla \psi_{i\sigma}(\vec{r}) \big|^2$ is one fundamental quantity for constructing meta-generalized gradient approximations (meta-GGA) for use…
We have studied the microwave electrodynamics of single crystal iron-based superconductors Ba$_{0.72}$K$_{0.28}$Fe$_2$As$_2$ (hole-doped, $T_\mathrm{c}$ $\approx $30 K) and Ba(Fe$_{0.95}$Co$_{0.05}$)$_2$As$_2$ (electron-doped,…
To leverage data and computation capabilities of mobile devices, machine learning algorithms are deployed at the network edge for training artificial intelligence (AI) models, resulting in the new paradigm of edge learning. In this paper,…
We study the non-linear interaction of three parallel Alfv\'en wave packets (AWP) in an initially uniform plasma using 2.5D particle-in-a-cell (PIC) numerical simulations. We aim to help to explain the observation of suprathermal electrons…
Among numerous hypotheses, recently proposed to explain superconductivity in iron-based superconductors [1-9], many consider Fermi surface (FS) nesting [2, 4, 8, 10] and dimensionality [4, 9] as important contributors. Precise determination…
Using a linear combination of atomic orbitals approach, we report a systematic comparison of various Density Functional Theory (DFT) and hybrid exchange-correlation functionals for the prediction of the electronic and structural properties…
Low-dimensional electron systems often show a delicate interplay between electron-phonon and electron-electron interactions, giving rise to interesting quantum phases such as the charge density wave (CDW) and magnetism. Using the…
On experimental side, BaFe$_2$As$_2$ without doping has been made superconducting by applying appropriate pressure (2-6 GPa). Here, we use a full-potential linearized augmented plane wave method within the density-functional theory to…
Raman selection rules for electronic and magnetic excitations in BaFe2As2 were theoretically investigated and applied them to the separate detection of the nodal and anti-nodal gap excitations at the spin density wave (SDW) transition and…
The electronic structures, charge and spin dynamics of the cobalt pnictide compounds ACo2As2 (A=Ba, Sr, Ca) in the paramagnetic state are investigated by using density functional theory combined with dynamical mean-field theory. In contrast…
Given the growing significance of 2D materials in various optoelectronic applications, it is imperative to have simulation tools that can accurately and efficiently describe electron correlation effects in these systems. Here, we show that…
In all iron pnictides, the positions of the ligand alternatively above and below the Fe plane create 2 inequivalent Fe sites. This results in 10 Fe 3d bands in the electronic structure. However, they do not all have the same status for an…
We present an implementation of the adaptively compressed exchange (ACE) operator in the LAPW formalism. ACE is a low-rank representation of the Fock exchange that avoids any loss of precision for the total energy. Our study shows that this…
Two-dimensional materials (2D) arranged in hybrid van der Waals (vdW) heterostructures provide a route toward the assembly of 2D and conventional III-V semiconductors. Here, we report the structural and electronic properties of single layer…
Based on experimental crystallographic data, electronic structure of UGe$_2$ have been calculated and compared with our results of X-ray photoelectron spectroscopy (XPS) measurements. We employed two different advanced full potential (FP)…
We review our recent experimental results on the electronic nematic phase in electron- and hole-doped BaFe$_2$As$_2$ and FeSe. The nematic susceptibility is extracted from shear-modulus data (obtained using a three-point-bending method in a…
The nature of the pairing state in iron-based superconductors is the subject of much debate. Here we argue that in one material, the stoichiometric iron pnictide KFe2As2, there is overwhelming evidence for a d-wave pairing state,…
We present the results of extended theoretical LDA+DMFT calculations for a new iron-pnictide high temperature superconductor NaFeAs compared with the recent high quality angle-resolved photoemission (ARPES) experiments on this system [1].…
The full-potential linearized augmented plane wave method with the generalized gradient approximation for the exchange and correlation potential (LAPW-GGA) is used to understand the electronic band structure of fluorine-arsenide SrFeAsF as…