Bandwidth and Fermi surface of iron oxypnictides: Covalency and sensitivity to structural changes
Bandwidth and Fermi surface of iron oxypnictides: Covalency and sensitivity to structural changes
Some important aspects of the electronic structure of the iron oxypnictides depend very sensitively on small changes in interatomic distances and bond angles within the iron-pnictogen subunit. Using first-principles full-potential electronic structure calculations, we investigate this sensitive dependence, contrasting in particular LaFeAsO and LaFePO. The width of the Fe bands …