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

In the Projector Augmented Wave (PAW) method, a local potential, basis functions, and projector functions form an All-Electron (AE) basis for valence wave functions in the application of Density Functional Theory (DFT). The construction of…

We present a systematic study of the evolution of the band structure in the Fe-based superconductor family BaFe$_{2-x}$M$_x$As$_2$ (M = Cr, Co, Cu, Ru and Mn) using polarization-dependent angle-resolved photoemission spectroscopy (ARPES).…

The magnetic properties in the parent compounds are often intimately related to the microscopic mechanism of superconductivity. Here we report the first direct measurements on the electronic structure of a parent compound of the newly…

The magnetic properties of BaFe$_{2}$As$_{2}$(001) surface have been studied by using first-principles electronic structure calculations. We find that for As-terminated surface the magnetic ground state of the top-layer FeAs is in the…

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 assess the performance of Tao-Mo semilocal exchange correlation (TM) functional [J. Tao and Y. Mo, Phys. Rev. Lett. 117, 073001 (2016)] using projector-augmented-wave method with the plane wave basis set in Vienna ab initio simulation…

The Projected Augmented Waves (PAW) method is based on a linear transformation between the pseudo wavefunctions and the all electron wavefunctions. To obtain high accuracy with this method, it is important that the local part of the linear…

The electronic spectral function of BaNi$_2$As$_2$ is investigated using both the angle-resolved photoemission spectroscopy (ARPES) and a combined computational scheme of local density approximation together with dynamical mean-field theory…

To elucidate the role played by the transition metal ion in the pnictide materials, we compare the electronic and magnetic properties of BaFe_{2}As_{2} with BaMn_{2}As_{2}. To this end we employ the LDA+Gutzwiller method to analyze the mass…

BaFe2As2 exhibits properties characteristic of the parent compounds of the newly discovered iron (Fe)-based high-TC superconductors. By combining the real space imaging of scanning tunneling microscopy/spectroscopy (STM/S) with momentum…

Structural phase transitions accompanied by incommensurate and commensurate charge density wave (CDW) modulations of unconventional nature have been reported in BaNi$_2$As$_2$, a nonmagnetic cousin of the parent compound of Fe-based…

We study the band structure of twinned and detwinned BaFe$_2$As$_2$ using angle-resolved photoemission spectroscopy (ARPES). The combination of measurements in the ordered and normal state along four high-symmetry momentum directions…

We use angle-resolved photoemission spectroscopy and full-potential linearized augmented-plane-wave (FP-LAPW) calculations to study the electronic structure of BaCo2As2. The Fermi surface (FS) maps and the corresponding band dispersion data…

We performed angle resolved photoelectron spectroscopy (ARPES) studies on mechanically detwinned BaFe2As2. We observe clear band dispersions and the shapes and characters of the Fermi surfaces are identified. Shapes of the two hole pockets…

We have conducted a comprehensive angle-resolved photoemission study on the normal state electronic structure of the Fe-based superconductor Ba$_{0.6}$K$_{0.4}$Fe$_2$As$_2$. We have identified four dispersive bands which cross the Fermi…

We present an implementation of localized atomic orbital basis sets in the projector augmented wave (PAW) formalism within the density functional theory (DFT). The implementation in the real-space GPAW code provides a complementary basis…

BaFe$_2$As$_2$ is the parent compound for a family of iron-based high-temperature superconductors as well as a prototypical example of the spin-density wave (SDW) system. In this study, we perform an optical pump-probe study of this…

We present a computational scheme for orbital-free density functional theory (OFDFT) that simultaneously provides access to all-electron values and preserves the OFDFT linear scaling as a function of the system size. Using the projector…

We performed a combined angle-resolved photoemission spectroscopy and scanning tunneling microscopy study of the electronic structure of electron-doped Ca$_{0.83}$La$_{0.17}$Fe$_2$As$_2$. A surface reconstruction associated with the…

We examine the challenge of performing accurate electronic structure calculations at high pressures by comparing the results of all-electron full potential linearized augmented-plane-wave calculations with those of the projector augmented…