Absback.We performed a least-squares fit for crystal potentials derived by APW band structure calculations for monatomic, as well as diatomic, structures. The potential is described by an eighth order polynomial multiplied by an exponential function. The fitted potentials yield eigenvalues, for a variety ofk points, within 2-3 mRyd of the first-principles APW results We have also discovered that starting with the fitted potential at a given lattice constant and using the potential in the interstitial region (…
scite is a Brooklyn-based startup that helps researchers better discover and evaluate scientific articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by researchers from dozens of countries and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.