Volume 63, Number 5, September 2003
|Page(s)||743 - 749|
|Section||Condensed matter: electronic structure, electrical, magnetic, and optical properties|
|Published online||01 November 2003|
Possible high-temperature superconductivity in hole-doped
High Pressure Physics Division, Bhabha Atomic Research Centre Mumbai 400085, India
2 Tata Institute of Fundamental Research - Homi Bhabha Road Mumbai 400005, India
Accepted: 27 June 2003
We report first-principles full potential linearised augmented plane wave calculations of the electronic band structure of the compound and its hole-doped derivatives , , and . The parent compound is a band insulator, which on hole doping, is predicted to turn metallic with a large density of states at the Fermi energy. Its band dispersion shows a flat band feature close to the Fermi energy, reminiscent of . Based on our estimates of changes in the density of states at the Fermi level, we predict that hole-doped is a potential candidate for high-temperature superconductivity.
PACS: 74.25.Jb – Electronic structure / 74.25.Kc – Phonons / 74.70.Ad – Metals; alloys and binary compounds (including A15, , etc.)
© EDP Sciences, 2003
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