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

We present a detailed appraisal of the optical and plasmonic properties of ordered alloys of the form Au$_{x}$Ag$_{y}$Cu$_{1-x-y}$, as predicted by means of first-principles many-body perturbation theory augmented by a semi-empirical…

Large-area single-layer WS$_2$ is grown epitaxially on Au(111) using evaporation of W atoms in a low pressure H$_2$S atmosphere. It is characterized by means of scanning tunneling microscopy, low-energy electron diffraction and core-level…

This work presents a new class of hybrid density functional theory (DFT) approximations, incorporating nonlocal exact exchange in predefined states such as core atomic orbitals (AOs). These projected hybrid density functionals are a…

The collective electronic excitations of arrays of Au chains on regularly stepped Si(553) and Si(775) surfaces were studied using electron loss spectroscopy with simultaneous high energy and momentum resolution (ELS-LEED) in combination…

We present a combined experimental and theoretical investigation of the spin dynamics in the iron-based superconductor Ba$_{0.75}$K$_{0.25}$Fe$_2$As$_2$. Time-of-flight inelastic neutron scattering measurements reveal the three-dimensional…

Communication at millimeter wave (mmWave) bands is expected to become a key ingredient of next generation (5G) wireless networks. Effective mmWave communications require fast and reliable methods for beamforming at both the User Equipment…

By means of Shubnikov-de-Haas and de-Haas-van-Alphen oscillations, and ab initio calculations, we have studied the Fermi surface of high-quality BaNiS$_2$ single crystals, with mean free path $l \sim 400 ~\text{\AA}$. The angle and…

Two magnon excitations and the nodal spin density wave (SDW) gap were observed in BaFe2As2 by Raman scattering. Below the SDW transition temperature (TSDW) nodal SDW gap opens together with new excitations in reconstructed electronic…

The description of realistic strongly correlated systems has recently advanced through the combination of density functional theory in the local density approximation (LDA) and dynamical mean field theory (DMFT). This LDA+DMFT method is…

We examine the performance of our recently developed LFAs-PBE exchange-correlation (XC) potential [C.-R. Pan, P.-T. Fang, and J.-D. Chai, Phys. Rev. A, 2013, 87, 052510] for the high-order harmonic generation (HHG) spectra and related…

By combining bulk sensitive soft-X-ray angular-resolved photoemission spectroscopy and accurate first-principles calculations we explored the bulk electronic properties of WTe$_2$, a candidate type-II Weyl semimetal featuring a large…

Fluid antennas (FAs) and movable antennas (MAs) have drawn increasing attention in wireless communications recently due to their ability to create favorable channel conditions via local antenna movement within a confined region. In this…

The electronic and magnetic properties of BaTi$_{2}$As$_{2}$O have been investigated using both the first-principles and analytical methods. The full-potential linearized augmented plane-wave calculations show that the most stable state is…

The approximate atomic self-interaction corrections (ASIC) method to density functional theory is put to the test by calculating the exchange interaction for a number of prototypical materials, critical to local exchange and correlation…

Precision measurements of active and reactive components of in-plane microwave surface impedance were performed in single crystals of optimally-doped Fe-based superconductor Ba(Fe1-xCox)2As2 (x = 0.074, Tc = 22.8 K). Measurements in a…

We compute the electronic properties of the normal state of uncollapsed LaFe$_2$As$_2$, taking into account local dynamical correlations by means of slave-spin mean-field+density-functional theory. Assuming the same local interaction…

We investigate the propagation of a piezoelectric surface acoustic wave (SAW) across a GaAs/Al$_X$Ga$_{1-X}$As heterostructure surface, on which there is fixed a metallic split-gate. Our method is based on a finite element formulation of…

A brief introduction to the projector augmented wave method is given and recent developments are reviewed. The projector augmented wave method is an all-electron method for efficient ab-initio molecular dynamics simulations with the full…

The defining characteristic of hole-doped cuprates is $d$-wave high temperature superconductivity. However, intense theoretical interest is now focused on whether a pair density wave state (PDW) could coexist with cuprate superconductivity…

We have performed detailed studies of the temperature evolution of the electronic structure in Ba(Fe(1-x)Ru(x))2As2 using Angle Resolved Photoemission Spectroscopy (ARPES). Surprisingly, we find that the binding energy of both hole and…