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dc.creatorSergio Y., Rodriguez
dc.creatorSaribaev, Laziz
dc.creatorRoss, Joseph H. Jr.
dc.date.accessioned2016-01-12T00:11:23Z
dc.date.available2016-01-12T00:11:23Z
dc.date.issued2010
dc.identifier.citationPhys. Rev. B 82, 064111 (2010)en_US
dc.identifier.urihttp://hdl.handle.net/1969.1/156018
dc.description.abstractIn a study of type-I Ba8AlxGe46−x clathrates for 4≤x≤16, several samples with different stoichiometric compositions were prepared and measured. Here we report wavelength dispersion spectroscopy, powder x-ray diffraction and resistivity measurements, coupled with first-principles calculations. The lattice constant and vacancy count showed linear behavior for low Al content, extrapolating to the values for Ba8Ge43 as x→0, with the x=4 sample exhibiting a superstructure identical to that of Ba8Ge43. In ab initio calculations we identified the most stable configurations and examined energy differences for departures from Zintl behavior. We found the energy barrier for off-Zintl compositions to be relatively low and attributed this to the presence of a pseudogap near the Fermi energy.en_US
dc.language.isoen_USen_US
dc.publisherAmerican Physical Societyen_US
dc.titleZintl behavior and vacancy formation in type-I Ba-Al-Ge clathratesen_US
dc.typeArticleen_US
local.departmentPhysics and Astronomyen_US
dc.identifier.doi10.1103/PhysRevB.82.064111


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