Europhys. Lett., 63 (5) , pp. 743-749 (2003)
Possible high-temperature superconductivity in hole-dopedA. K. Verma1, P. Modak1, D. M. Gaitonde1, R. S. Rao1, B. K. Godwal1 and L. C. Gupta2
1 High Pressure Physics Division, Bhabha Atomic Research Centre Mumbai 400085, India
2 Tata Institute of Fundamental Research - Homi Bhabha Road Mumbai 400005, India
(Received 1 November 2002; accepted in final form 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 .
74.25.Jb - Electronic structure.
74.25.Kc - Phonons.
74.70.Ad - Metals; alloys and binary compounds (including A15, , etc.).
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