Electronic structure of metallic and semiconducting alkali-metallead compounds

M. Tegze, J. Hafner

Research output: Contribution to journalArticle

36 Citations (Scopus)

Abstract

We present an investigation of the electronic structure and the crystal binding in a number of metallic and semiconducting alkali-metallead compounds based on linear muffin-tin orbital calculations. We show that at all compositions the electronic structure is dominated by the strong attractive Pb potential. In compounds close to the octet composition A4Pb (Na15Pb4,Li7Pb2) we find a narrow gap separating the nearly full occupied anion bands from the lowest cation band. However, the bonding is not truly ionic because of the strong delocalization of the lead orbital. In the equi- atomic compounds containing Pb4 tetrahedra we find a gap at the Fermi level which originates from the splitting of the bands which are bonding or antibonding within the tetrahedra. However, the bonding within the Pb4 units is again not a classical covalent bond. In the Pb-rich compounds the electronic structure approaches that of pure lead.

Original languageEnglish
Pages (from-to)8263-8274
Number of pages12
JournalPhysical Review B
Volume39
Issue number12
DOIs
Publication statusPublished - 1989

Fingerprint

Alkalies
Electronic structure
alkalies
electronic structure
tetrahedrons
Lead
orbitals
Orbital calculations
Covalent bonds
Tin
octets
covalent bonds
Fermi level
Chemical analysis
Anions
Cations
tin
Negative ions
Positive ions
anions

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

Electronic structure of metallic and semiconducting alkali-metallead compounds. / Tegze, M.; Hafner, J.

In: Physical Review B, Vol. 39, No. 12, 1989, p. 8263-8274.

Research output: Contribution to journalArticle

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