Electronic Band Structure and Structural Properties of Zircon Nitride Chloride

Autor:	Tamio Oguchi, Haruka Sugimoto
Rok vydání:	2004
Předmět:	Materials science Chemical bond Phonon Impurity Doping General Physics and Astronomy Crystal structure Electronic structure Nitride Electronic band structure Molecular physics
Zdroj:	Journal of the Physical Society of Japan. 73:2771-2776
ISSN:	1347-4073 0031-9015
Popis:	Structural parameters of β-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 Li 0.16 ZrNCl 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 1 g phonon modes are evaluated from the force constants calculated and found to be rather insensitive to structural type and Li doping.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::12355db97d51960386b5b5a607e7e423 https://doi.org/10.1143/jpsj.73.2771 Zobrazit plný text záznamu