Electronic properties of the ordered (√2 × √2) superlattice phases La2Cu0.5Li0.5O4 and La2Au0.5Li0.5O4

✍ Scribed by L.F. Mattheiss

• Publisher: Elsevier Science
• Year: 1995
• Tongue: English
• Weight: 601 KB
• Volume: 251
• Category: Article
• ISSN: 0921-4534
• DOI: 10.1016/0921-4534(95)00401-7

✦ Synopsis

Linear augmented-plane-wave band-structure results for La2Cu0.5Li0.504, an ordered Cu3+-Li + superlattice phase that can be formed via Li ~ Cu substitution within the CuO 2 layers of La2CuO4, predict that this compound is an ordinary band semiconductor with cluster-like features near E F. The calculated semiconductor gap of ~ 0.7 eV separates a narrow ( ~ 0.4 eV) filled d3z 2_ r 2 level from a broader (~ 1 eV) unoccupied dx2_y2 subband. Although a low-lying La 5d band eliminates the corresponding gap in isostructural La2Au0.5Lio.504, semiconducting properties would be restored if the recently proposed T' structure proves to be correct. Electron or hole doping of these cluster-type materials should yield interesting transport properties, including possible superconductivity.