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Electronic structure of mercury-based high-Tc compounds: HgBa2Can−1CunO2n+2 (n = 1,2,3)

✍ Scribed by C.O. Rodriguez; N.E. Christensen; E.L. Peltzer y Blancá

Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
439 KB
Volume
216
Category
Article
ISSN
0921-4534

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✦ Synopsis

A fist principles determination of the electronic structure of the tetragonal mercury-based compounds containing one Hg plane, HgBarCuO, (Hgl201), HgBa2CaCua06 (Hgl212) and HgBaaCarCusOs (Hgl223), has been made within the local-density approximation using the full potential linear muffin tin orbital method. The band structures exhibit overall features similar to those of other cuprate superconductors with a marked peculiarity: an antibonding band coming mostly from the hybridization of Hg -p andd and apicaloxygen (02) -p states whichlies slightly above the Fermilevel for Hgl201 and below it for Hgl212 andHg1223, but whose exact position depends on the relative z-position of apical 02 atoms within the unit cell. This detail is important to establish the degree of self-doping in these compounds.

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