The influence of deformation twin boundaries and doping on the electronic structure of CaCuO2

✍ Scribed by B. Szpunar

• Publisher: Elsevier Science
• Year: 1992
• Tongue: English
• Weight: 787 KB
• Volume: 193
• Category: Article
• ISSN: 0921-4534
• DOI: 10.1016/0921-4534(92)90868-d

✦ Synopsis

The influence of deformation t.win boundaries and doping on the electronic structure of Cu-O planes has been examined. Electronic structure calculations have been performed for ideal CaCuO2, and for CaCuO, containing a deformation twin boundary. The linear muffin-tin orbital atomic sphere approximation methods in the tight-binding (TB-LMTO-ASA) representation has been used. The twin boundary energy has been calculated in the deformed structure. In addition the influence of electron holes on the magnetic moment of copper and the energy gap is examined using the Hubbard model in the Hartree-Fock approximation.