ChemInform Abstract: Structure Determination and Electronic Structure of Cu₃Au_0.5N.

Abstract

Structure Determination and Electronic Structure of Cu3Au0.5N. -Thin films of Cu 3 Au 0.5 N are prepared by reactive d.c. magnetron sputtering using Cu 3 Au as sputter targets in N2 atmosphere and corning glass slides as the substrate. The structure is established by Rietveld and ab initio methods (cubic, space group Fm3m) with a composition close to Cu3Au0.5N. Relative to the Cu3N structure, the Cu atoms occupy the faces, Au the half corners, and N the centers with notable deficiencies in the Au sublattice. The compound is dominated by Cu-Au and Cu-N interactions, however, no Au-N interactions are observed. The material is a narrow-gap semiconductor with a positive hall coefficient that could be used for IR detection. -(SOTO*, G.; PONCE, I.; MORENO, M. G.; YUBERO, F.; DE LA CRUZ, W.; J. Alloys Compd. 594 (2014) 48-51, http://dx.