Tailoring Band Gap and Hardness by Intercalation: An ab initio Study of I8@Si-46 and Related Doped Clathrates

Artacho, E.Blase, X.Connétable, D.Timoshevskii, V.2004-12-032004-12-0320012001http://hdl.handle.net/2003/161410.17877/DE290R-11389enThe American Physical SocietyPhysical Review Letters530Tailoring Band Gap and Hardness by Intercalation: An ab initio Study of I8@Si-46 and Related Doped Clathrates10.1103/PhysRevLett.87.206405article (journal)