Single-crystal X-ray diffraction and electronic band structure studies of PdTeI

摘要

The crystal structure of PdTeI mas determined by single-crystal X-ray diffraction measurements, and its electronic band structure was calculated using the extended-Huckel tight-binding method, Each Pd3+ (d(7)) cation of PdTeI is located at a distorted octahedral site, so that PdTeI has four half-filled z(2) bands dispersive mainly along the c direction, 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 structures on the physical properties of PdTeI are discussed. (C) 1998 Academic Press. [References: 12]