Oxygen K-edge X-ray absorption spectra
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 …
with an overview of the main experimental aspects of oxygen K-edge X-ray absorption …
[HTML][HTML] A perspective on conventional high-temperature superconductors at high pressure: Methods and materials
Two hydrogen-rich materials, H 3 S and LaH 10, synthesized at megabar pressures, have
revolutionized the field of condensed matter physics providing the first glimpse to the …
revolutionized the field of condensed matter physics providing the first glimpse to the …
[HTML][HTML] WIEN2k: An APW+ lo program for calculating the properties of solids
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 …
method to solve the Kohn–Sham equations of density functional theory. The APW+ lo …
The GW Compendium: A Practical Guide to Theoretical Photoemission Spectroscopy
The GW approximation in electronic structure theory has become a widespread tool for
predicting electronic excitations in chemical compounds and materials. In the realm of …
predicting electronic excitations in chemical compounds and materials. In the realm of …
[HTML][HTML] CP2K: An electronic structure and molecular dynamics software package-Quickstep: Efficient and accurate electronic structure calculations
CP2K is an open source electronic structure and molecular dynamics software package to
perform atomistic simulations of solid-state, liquid, molecular, and biological systems. It is …
perform atomistic simulations of solid-state, liquid, molecular, and biological systems. It is …
Pseudopotentials periodic table: From H to Pu
A Dal Corso - Computational Materials Science, 2014 - Elsevier
We discuss the generation of a library of projector augmented-wave (PAW) and ultrasoft
pseudopotentials (PPs) for all elements of the periodic table from H to Pu. The PPs are …
pseudopotentials (PPs) for all elements of the periodic table from H to Pu. The PPs are …
Room-temperature ductile inorganic semiconductor
X Shi, H Chen, F Hao, R Liu, T Wang, P Qiu… - Nature Materials, 2018 - nature.com
Ductility is common in metals and metal-based alloys, but is rarely observed in inorganic
semiconductors and ceramic insulators. In particular, room-temperature ductile inorganic …
semiconductors and ceramic insulators. In particular, room-temperature ductile inorganic …
Analytic projection from plane‐wave and PAW wavefunctions and application to chemical‐bonding analysis in solids
Quantum‐chemical computations of solids benefit enormously from numerically efficient
plane‐wave (PW) basis sets, and together with the projector augmented‐wave (PAW) …
plane‐wave (PW) basis sets, and together with the projector augmented‐wave (PAW) …
Reproducibility in density functional theory calculations of solids
INTRODUCTION The reproducibility of results is one of the underlying principles of science.
An observation can only be accepted by the scientific community when it can be confirmed …
An observation can only be accepted by the scientific community when it can be confirmed …
Defect identification in semiconductors with positron annihilation:<? format?> Experiment and theory
Positron annihilation spectroscopy is particularly suitable for studying vacancy-type
defects<? format?> in semiconductors. Combining state-of-the-art experimental and …
defects<? format?> in semiconductors. Combining state-of-the-art experimental and …