Abstract
Local density approximation calculations of the electronic structure of HgBa 2CuO 4 are reported along with a number of properties identifiable from it. For the stoichiometric material, the only band crossing the Fermi energy is the Cu-O derived antibonding state characteristic of high- T c cuprates; this band is half-filled. Thus, the stoichiometric material is expected to be a Mott insulator, as are the other undoped cuprates, and the excess oxygen reported in the as-synthesized material is no doubt essential for its superconductivity. Electric field gradients are calculated and compared with those in other cuprates. The position wave-function has maximum weight in the rather large holes in the Hg layer. However, unlike the majority of high- T c materials, there is substantial weight throughout the unit cell, including the Cu-O layer region.
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