Electronic Band Structure and Structural Properties of Zircon Nitride Chloride

• Sugimoto Haruka

  Department of Quantum Matter, ADSM, Hiroshima University

• Oguchi Tamio

  Department of Quantum Matter, ADSM, Hiroshima University

Abstract

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_0.16ZrNCl 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.

Journal

• Journal of the Physical Society of Japan

  Journal of the Physical Society of Japan 73 (10), 2771-2776, 2004

  THE PHYSICAL SOCIETY OF JAPAN

Keywords

• band-structure calculation
• optimum structure
• A<SUB>1<I>g</I></SUB> phonon

Details

• CRID: 1390001204188345984
• NII Article ID: 110001979203
• NII Article ID: 210000105084
• NII Article ID: 130004538579
• NII Book ID: AA00704814
• DOI: 10.1143/jpsj.73.2771
• BIBCODE: 2004JPSJ...73.2771S
• ISSN: 13474073
• ISSN: 00319015
• NDL BIB ID: 7121100
• Web Site: https://ndlsearch.ndl.go.jp/books/R000000004-I7121100
• Web Site: http://journals.jps.jp/doi/pdf/10.1143/JPSJ.73.2771
• Text Lang: en
• Data Source:
  • JaLC
  • NDL
  • Crossref
  • CiNii Articles
• Abstract License Flag: Disallowed