Related papers: Accurate projected augmented wave datasets for BaF…

First principle calculations were performed to study the ground state electronic properties of Barium titanate within the density functional theory (DFT). In our DFT computations, we used Vosko-Wilk-Nusair correlation energy functional and…

Millimeter-Wave (mm-Wave) frequency bands provide an opportunity for much wider channel bandwidth compared with the traditional sub-6 GHz band. Communication at mm-Waves is, however, quite challenging due to the severe propagation path…

The emergence of unconventional superconductivity in proximity to intertwined electronic orders is especially relevant in the case of iron-based superconductors. Such order consists of an electronic nematic order and a spin density wave in…

The similarity of the electronic structures of NaFeAs and other Fe pnictides has been demonstrated on the basis of first-principle calculations. The global double-degeneracy of electronic bands along X-M and R-A direction indicates the…

Exchange-correlation functionals with corrections for van der Waals interactions (PBE-D2, PBE-D3, PBE-D3(BJ), PBE-TS, optPBE-vdW and vdW-DF2) are tested for graphene and hexagonal boron nitride, both in the form of bulk and bilayer. The…

Based on first-principles FLAPW-GGA calculation, we have investigated electronic structure of newly discovered oxygen-free 38K superconductor Ba1-xKxFe2As2 in comparison with parent phase - tetragonal ternary iron arsenide BaFe2As2. The…

The projector augmented wave (PAW) method of Bl\"ochl linearly maps smooth pseudo wavefunctions to the highly oscillatory all-electron DFT orbitals. Compared to norm-conserving pseudopotentials (NCPP), PAW has the advantage of lower kinetic…

We present a comprehensive numerical investigation into the radio frequency (RF) field behavior within miniaturized all-glass and hybrid vapor cell geometries designed for Rydberg atom-based electrometry. Using full-vector finite element…

The direct random-phase approximation (dRPA) is used to calculate and compare atomization energies for the HEAT set and 10 selected molecules of the G2-1 set using both plane waves and Gaussian-type orbitals. We describe detailed procedures…

Recent work has studied the uncertainty in predictions for A(d,p)B reactions using the distorted-wave Born approximation (DWBA), coming from the parameterization of the effective dA interactions [Lovell et al., Phys. Rev. C 95, 024611].…

We report measurements of quasiparticle relaxation dynamics in the high-temperature superconductor (Ba,K)Fe$_{2}$As$_{2}$ in optimally doped, underdoped and undoped regimes. In the underdoped sample, spin-density wave (SDW) order forms at…

Using density functional theory and many-body perturbation theory within a GW approximation, we calculate the electronic structure of a metal-molecule interface consisting of benzene diamine (BDA) adsorbed on Au(111). Through direct…

We use high-resolution angle resolved photoemission spectroscopy (ARPES) and density functional theory (DFT) to investigate the electronic structure of the charge density wave (CDW) system LaSb$_2$. This compound is among an interesting…

A grid-based real-space implementation of the Projector Augmented Wave (PAW) method of P. E. Blochl [Phys. Rev. B 50, 17953 (1994)] for Density Functional Theory (DFT) calculations is presented. The use of uniform 3D real-space grids for…

We report muon spin rotation experiments on the magnetic penetration depth lambda and the temperature dependence of lambda^{-2} in the over-doped Fe-based high-temperature superconductor (Fe-HTS) Ba_{1-x}Rb_ xFe_2As_2 (x = 0.65) studied at…

A simple two-band model is used to describe the magnitude and temperature dependence of the magnetic susceptibility, Hall coefficient and Seebeck data from undoped and Co doped BaFe2As2. Overlapping rigid parabolic electron and hole bands…

We studied the relationship between the charge doping and the correlation, and its effects on the spectral function of the BaFe$_2$As$_2$ compound in the framework of the density functional theory combined with the dynamical mean field…

Band structure calculations for Ba_2Cu_3O_4Cl_2 within the local density approximation (LDA) are presented. The investigated compound is similar to the antiferromagnetic parent compounds of cuprate superconductors but contains additional…

The polarization dependence of the near edge x-ray absorption spectroscopy (XANES) is an element specific probe to the real-space distribution of the density of unoccupied states in solid-state materials. In this paper, we present Fe and As…

We have performed ab initio LDA calculations of electronic structure of newly discovered prototype high-temperature superconductors AFe_2As_2 (A=Ba,Sr) and compared it with previously calculated electronic spectra of ReOFeAs…