Electronic and structural properties of CuMO2 (M = Al, Ga, In)

The electronic and structural properties of delafossite transparent conducting oxides, namely CuMO2 (M = Al, Ga, In), have been studied by means of self-consistent Tight Binding Linear Muffin-Tin Orbital (TB-LMTO) method. Electronic structure and hence total energies of these compounds have been computed as a function of reduced volumes and fitted with Birch Murnaghan equation. The calculated equilibrium lattice parameters and bulk modulus are in good agreement with experimental and reported values. The energy band gap of 2H (hexagonal) and 3R (trigonal) CuMO2 (M = Al, Ga, In) has been calculated and compared with available data. The stability of 2H and 3R polytypes has also been studied. (C) 2004 Elsevier B.V. All rights reserved.