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Electronic structure and physical properties of Ba8Ga16Sn30 clathrates with type-I and type-VIII structure

✍ Scribed by Yang Li; J. Gao; N. Chen; Y. Liu; Z.P. Luo; R.H. Zhang; X.Q. Ma; G.H. Cao

Publisher: Elsevier Science
Year: 2008
Tongue: English
Weight: 163 KB
Volume: 403
Category: Article
ISSN: 0921-4526
DOI: 10.1016/j.physb.2007.10.140

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✦ Synopsis

A joint experimental and theoretical investigation is performed for Ba-Sn-Ga type-I and type-VIII clathrates. The type-I sample shows a semiconductor characteristic which is accords with the first principle simulation. The type-I clathrate follows Zintl-like behaviour and the semiconducting gap is about 0.6 eV which is agreement with measurement. For the type-VIII clathrate, the simulation shows that a complicated band structure around Fermi level. For the density of states, a peak appears in the fundamental gap, which corresponds to hybridization of Ba bonding orbitals and Sn(Ga) network. A superconducting transition at T C ¼ 4 K is observed, which is close to the T C of Sn. An alternative explanation is superconductivity in type-VIII sample arises from increase of electronic density of states around Fermi level E F in the BCS theoretical frame.

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