Electronic band structure and structural properties of zircon nitride chloride

Structural parameters of beta-ZrNCl with SmSI and YOF types are determined by first-principles total-energy and atomic-force calculations. Obtained structural parameters for SmSI-type ZrNCl are in good agreement with the experimental ones. Differences between the optimized parameters for YOF-type ZrNCl and experimental ones for YOF-type Li0.16ZrNCl show significant Li-doping effects on distances of the nearest N-N and Zr-Cl atoms and flatness of double Zr-N layers. Electronic band structures for the optimized crystal structure as well as the observed one are compared and discussed in conjunction to the structural difference. A(1g) phonon modes are evaluated from the force constants calculated and found to be rather insensitive to structural type and Li doping.