Abstract
We have performed an electronic band calculation for non-magnetic (NM) and antiferromagnetic (AF) states of Cu–O edge-sharing compound Li 2CuO 2 by using the FLAPW method with local spin-density approximation (LSDA) and LSDA+U approximation. In the NM-state a narrow antibonding band crosses the Fermi level and consists of strongly hybridized Cu 3 d yz and O 2 p y states. The Fermi surface of the NM state reveals a nesting effect which plays an important role in causing the observed antiferromagnetic ordering. In the AF state the narrow antibonding band in the NM state is split and a small bandgap appears at the Fermi level. LSDA+U calculation leads to a much wider bandgap than the LSDA calculation.
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