Electronic structure of HgBa2CuO4

✍ Scribed by David J. Singh

• Publisher: Elsevier Science
• Year: 1993
• Tongue: English
• Weight: 386 KB
• Volume: 212
• Category: Article
• ISSN: 0921-4534
• DOI: 10.1016/0921-4534(93)90508-n

✦ Synopsis

Local density approximation calculations of the electronic structure of HgBa2C'uO4 arc 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 anlibonding state characteristic of high-7;, cuprates: this band is half-filled. Thus. the stoichiometric material is expected to be a Mort 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 cuprales. The positron wavefunction has maximum weight in the rather large holes in the Hg layer. However, unlike the majority of high-T~, materials, therc is substantial weight throughout the unit cell, including the Cu-O layer region.