Acentric magnetic and optical properties of chalcopyrite (CuFeS2)

The absence of spatial inversion symmetry at both local (point group 4) and global (crystal class (4)2m) levels greatly influences the electronic properties of chalcopyrite (CuFeS(2)). The predicted dichroic signals (natural circular, non-reciprocal and magneto-chiral) and resonant, parity-odd Bragg diffraction patterns at space-group forbidden reflections portray the uncommon, acentric symmetry. Despite extensive experimental investigations over several decades, by mineralogists, chemists and physicists, there is no consensus view about the electrical and magnetic properties of chalcopyrite. New spectroscopic and diffraction data, gathered at various temperatures in the vicinity of the copper and iron L(2,3) edges, provide necessary confidence in the magnetic motif used in our analytic simulations of x-ray scattering. With the sample held at 10 and 65 K, our data establish beyond reasonable doubt that there is no valence transition, and ordering of the copper moments as the origin of the low-temperature phase (T(c) ≈ 53 K) is ruled out.