We review oxygen K-edge X-ray absorption spectra of both molecules and solids. We start
with an overview of the main experimental aspects of oxygen K-edge X-ray absorption …

Abstract libxc is a library of exchange–correlation functionals for density-functional theory.
We are concerned with semi-local functionals (or the semi-local part of hybrid functionals) …

The structural, elastic, mechanical, magneto-electronic and thermoelectric properties of Cs 2
AgFeCl 6 lead-free halide double perovskite have been extracted and explored by a …

The WIEN2k program is based on the augmented plane wave plus local orbitals (APW+ lo)
method to solve the Kohn–Sham equations of density functional theory. The APW+ lo …

The diode effect is fundamental to electronic devices and is widely used in rectifiers and ac–
dc converters. At low temperatures, however, conventional semiconductor diodes possess a …

Nonlinear optical and electrical effects associated with a lack of spatial inversion symmetry
allow direction-selective propagation and transport of quantum particles, such as photons …

W annier90 is an open-source computer program for calculating maximally-localised
Wannier functions (MLWFs) from a set of Bloch states. It is interfaced to many widely used …

Over the past decade, topological materials—in which the topology of electron bands in the
bulk material leads to robust, unconventional surface states and electromagnetism—have …

Kagome-lattices of 3 d-transition metals hosting Weyl/Dirac fermions and topological flat
bands exhibit non-trivial topological characters and novel quantum phases, such as the …

BoltzTraP2 is a software package for calculating a smoothed Fourier expression of periodic
functions and the Onsager transport coefficients for extended systems using the linearized …