SINGLE-CRYSTAL X-RAY-DIFFRACTION AND ELECTRONIC BAND-STRUCTURE STUDIES OF PDTEI

The crystal structure of PdTeI mas determined by single-crystal X-ray diffraction measurements, and its electronic band structure was calcul ated using the extended-Huckel tight-binding method, Each Pd3+ (d(7)) cation of PdTeI is located at a distorted octahedral site, so that PdT eI has four half-filled z(2) bands dispersive mainly along the c direc tion, Thus, optical and transport properties of PdTeI are predicted to be highly one-dimensional, although the crystal structure of PdTeI is three-dimensional. Implications of the crystal and electronic structu res on the physical properties of PdTeI are discussed. (C) 1998 Academ ic Press.