相关论文: Accurate projected augmented wave datasets for BaF…
The unconventional superconductivity in the newly discovered iron-based superconductors is intimately related to its multi-band/multi-orbital nature. Here we report the comprehensive orbital characters of the low-energy three-dimensional…
The pairing symmetry is examined in highly electron-doped Ba(Fe$_{1-x}$Co$_x$As)$_2$ and A$_y$Fe$_2$Se$_2$ (with A=K, Cs) compounds, with similar crystallographic and electronic band structures. Starting from a phenomenological two-orbital…
Kohn-Sham density functional theory (DFT) is nowadays widely used for electronic structure theory simulations, and the accuracy and efficiency of DFT rely on approximations of the exchange-correlation functional. By inclusion of the kinetic…
The accuracy of applying density functional theory to noncovalent interactions is hindered by errors arising from low-density regions of interaction-induced change in the density gradient, error compensation between correlation and exchange…
By means of one-step model calculations the strong in-plane anisotropy seen in angle-resolved photoemission of the well-known iron pnictide prototype compounds BaFe$_2$As$_2$ and Ba(Fe$_{1-x}$Co$_x$)$_2$As$_2$ in their low-temperature…
This work studies scattering-induced elastic wave attenuation and phase velocity variation in 3D untextured cubic polycrystals with statistically equiaxed grains using the theoretical second-order approximation (SOA) and Born approximation…
We present a detailed investigation of Ba(Fe0.65Ru0.35)2As2 by transport measurements and Angle Resolved photoemission spectroscopy. We observe that Fe and Ru orbitals hybridize to form a coherent electronic structure and that Ru does not…
The adiabatic connection fluctuation-dissipation theorem with the random phase approximation (RPA) has recently been applied with success to obtain correlation energies of a variety of chemical and solid state systems. The main merit of…
The parent compounds of the recently discovered iron-arsenic (pnictide) high temperature superconductors transition into an intriguing spin density wave (SDW) phase at low temperatures. Progress in understanding this SDW state has been…
This article presents a bulk acoustic wave (BAW) resonator with complementary switchable operation in the first and second thickness extensional modes (TE1 and TE2) at 7.04 and 13.4 GHz. Two ferroelectric scandium aluminum nitride…
We present an effective medium theory based on density functional theory that is implemented in VASP using the PAW method with a plane wave basis set. The transmission coefficient is derived through three complementary approaches: the…
An unexpected insensitivity of the Fermi surface to impurity scattering is found in Ru substituted BaFe$_2$As$_2$ from first-principles theory, offering a natural explanation of the unusual resilience of transport and superconductivity to a…
We investigate the role of ligand states in the electronic properties of CaFe2As2 using high-resolution hard x-ray photoemission spectroscopy (HAXPES) at different sample temperatures. Experimental results indicate that the binding energy…
We study theoretically the piezoelectric interaction of a surface acoustic wave (SAW) with a two-dimensional electron gas confined to an isolated quantum dot. The electron motion in the dot is diffusive. The electron-electron interaction is…
Electronic interactions present in material compositions close to the superconducting dome play a key role in the manifestation of high-Tc superconductivity. In many correlated electron systems, however, the parent or underdoped states…
We report Raman scattering measurements on iron-pnictide superconductor Ba(Fe$_{1-x}$Co$_x$)$_2$As$_2$ single crystals with varying cobalt $x$ content. The electronic Raman continuum shows a strong spectral weight redistribution upon…
Spin fluctuations in superconducting BaFe2(As1-xPx)2 (x=0.34, Tc = 29.5 K) are studied using inelastic neutron scattering. Well-defined commensurate magnetic signals are observed at ({\pi},0), which is consistent with the nesting vector of…
High-resolution scanning tunneling microscopy (STM) measurements on BaFe2As2-one of the parent compounds of the iron-based superconductors-reveals a (1x1) As-terminated unit cell on the (001) surface. However, there are significant…
Both theoretical and experimental analysis are carried out to understand the physical properties of the fascinating electronic and optical properties of antimony tungstate (Sb$_2$WO$_6$). The nanosized ($\sim 40-80~nm$) material is produced…
We revisit the two derivations of the PBE correlation functional: The real-space cut-off of the exchange-correlation hole and the imposition of exact conditions. These differ in the Lieb-Simon limit, exemplified by the scaling of neutral…