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(Color online) structures. Blue (medium size) and brown-gold (large size) balls indicate Cu and Te atoms, respectively. Pink (small size) balls indicate randomly occupied Cu sites (indicated by ). (a) Orthorhombic CuTe structure. (b) Tetragonal-based structure for . (c) Trigonal-based structure for . (d) Hexagonal structure (Nowotny’s model). The unit cells (dashed lines) are indicated. The diffusion path is indicated in (b) and (c).
(Color online) Heats of formation of per f.u. as a function of the ratio. The tetragonal and trigonal structures are based on the experimental structures of and (Refs. 13, 17, and 22), respectively (see Fig. 1).
Band structure and density of states of [(a) and (b)] and [(c) and (d)] in the tetragonal-based and trigonal structures, respectively. The energy zero (horizontal dashed line) indicates the Fermi level.
Equilibrium lattice constants (in Å) and heats of formation (in ), for different structures. The numbers in parenthesis are experimental data. (Refs. 17 and 22).
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