Related papers: Internal consistency of multi-tier $GW$+EDMFT
Density functional theory (DFT) embedding provides a formally exact framework for interfacing correlated wave-function theory (WFT) methods with lower-level descriptions of electronic structure. Here, we report techniques to improve the…
The halide perovskites have truly emerged as efficient optoelectronic materials and show the promise of exhibiting nontrivial topological phases. Since the bandgap is the deterministic factor for these quantum phases, here we present a…
The discovery and design of new materials which can efficiently catalyze the oxygen reduction and evolution reactions at reduced temperatures is important for facilitating the widespread adoption of fuel cell and electrolyzer technologies.…
Quantum-mechanical simulations can offer atomic-level insights into chemical processes on surfaces. This understanding is crucial for the rational design of new solid catalysts as well as materials to store energy and mitigate greenhouse…
Cation displacements, oxygen octahedral tilts, and magnetism of epitaxial, ferrimagnetic, insulating GdTiO3 films sandwiched between cubic SrTiO3 layers are studied using scanning transmission electron microscopy and magnetization…
Various methods going beyond density-functional theory (DFT), such as DFT+U, hybrid functionals, meta-GGAs, GW, and DFT-embedded dynamical mean field theory (eDMFT), have been developed to describe the electronic structure of correlated…
An implementation of full self-consistency over the electronic density in the DFT+DMFT framework on the basis of a plane wave-projector augmented wave (PAW) DFT code is presented. It allows for an accurate calculation of the total energy in…
Accurate low-order structure factors (Fg) measured by quantitative convergent beam electron diffraction (QCBED) were used for validation of different density functional theory (DFT) approximations. 23 low-order Fg were measured by QCBED for…
We investigate the electronic structure of SrMnO$_3$ with Density Functional Theory (DFT) plus Dynamical Mean-Field Theory (DMFT). Within this scheme the selection of the correlated subspace and the construction of the corresponding Wannier…
Lead iodide perovskites have attracted considerable interest in the upcoming photovoltaic technologies and optoelectronic devices. Therefore, an accurate theoretical description of the electronic and optical properties especially to…
In this work we present a new method for basis set generation for electronic structure calculations of crystalline solids. This procedure is aimed at applications to Density Functional Theory (DFT). In this construction, Energy Window…
Perovksite semiconductors have shown promise for low-cost solar cells, lasers and photodetectors, yet their fundamental photophysical properties are not well understood. Recent observations of a low ($\sim$few meV) exciton binding energy…
Due to the need for higher reliability and performance from RF circuits, multi-port reflectometers are increasingly used as low-overhead impedance monitors. In this work, using periodic structures as multi-ports is proposed. Periodic…
We use angle-resolved photoemission to map the Fermi surface and quasiparticle dispersion of bulk-like thin films of SrMoO$_3$ grown by pulsed laser deposition. The electronic self-energy deduced from our data reveals weak to moderate…
This study establishes a direct correlation between in situ irradiation-induced property changes measured by transient grating spectroscopy (TGS) and the resulting microstructural damage in Cu-Cr-Ta alloys. Thin films fabricated by physical…
A systematic search for multicomponent crystal structures is carried out for five different ternary systems of nuclei in a polarizable background of electrons, representative of accreted neutron star crusts and some white dwarfs. Candidate…
The 5$d$ series semimetallic Dirac nodal-line perovskite SrIrO$_3$ presents a promising system to study the interplay between spin-orbit coupling and electron-electron interactions in the epitaxial thin film geometry. The competition…
The sensitivity of Density Functional Theory plus Dynamical Mean Field Theory calculations to different constructions of the correlated orbitals is investigated via a detailed comparison of results obtained for the quantum material…
The cubic perovskite SrFeO$_{3}$ is a prototypical centrosymmetric itinerant magnet that hosts a quadruple-${\mathbf Q}$ hedgehog-antihedgehog lattice and exhibits a complex magnetic-field-temperature phase diagram. Yet, the microscopic…
The electronic structure and magnetism of Sr$_2$CeIrO$_6$, an Ir-based double perovskite system has been investigated using first-principles calculations. We found that a strong spin-orbit coupling dictate the electronic and magnetic…