Electronic and Structural Properties of Si<sub>46</sub>: A Novel Solid of Silicon Fullerenes
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<jats:title>ABSTRACT</jats:title><jats:p>We report the electronic structure of the S<jats:sub>46</jats:sub> lattice having a just lnm-size unit cell and has been optimized within the density-functional theory. The Si<jats:sub>46</jats:sub> lattice studied is the real geometry of Si atoms crystallized with metal atoms, and consists essentially of dodecahedral-cage Si<jats:sub>20</jats:sub> fullerenes proposed by us previously. Although all the Si atoms are tetrahedrally coordinated, its electronic structure is found to be considerably different from that of the diamond Si lattice due to the pentagonal Si-Si network. Si<jats:sub>46</jats:sub> is an important new Si semiconductor to be synthesized in the future. We also report the electronic structure of Na<jats:sub>2</jats:sub>Ba<jats:sub>6</jats:sub>Si<jats:sub>46.</jats:sub> The material is found to be metallic and the Fermi-level density of states is very high due to the hybridization between Si and Ba states, which should be of essential importance for the superconductivity observed in Na and Ba codoped Si<jats:sub>46</jats:sub>.</jats:p>
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- MRS Proceedings
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MRS Proceedings 358 1994-01-01
Springer Science and Business Media LLC
