Tutorial: LDA+U for Bulk Systems
Introduction
Electronic structure of NiO with LDA+U
Tutorial on how to use LDA+U for bulk systems
Version
12.2.0
Copyright © 2008–2012 QuantumWise A/S
Legal Notice
Table of Contents
Introduction
The electronic structure of NiO calculated with LSDA
The NiO crystal structure
Setting up the calculation
Adjusting the script components
Performing the calculation
Analysing the results
Mulliken Population
Partial Density of States
LDA+U Calculation for the NiO crystal
Setting up the calculation
Analyzing the results
Using scripting to plot the Density Of States projected onto a nickel atom
Bibliography
Index
