Chemical Bonding and Electronic States in .ALPHA.-PbO: Analysis by an ab initio Band Calculation

• NOGUCHI Yuji

  Institute of Industrial Science, The University of Tokyo PRESTO, Japan Science and Technology Corporation (JST)

• TAKAHASHI Masatake

  Institute of Industrial Science, The University of Tokyo

• MIYAYAMA Masaru

  Institute of Industrial Science, The University of Tokyo

Bibliographic Information

Other Title

• α‐ＰｂＯにおける化学結合と電子状態：第一原理バンド計算による解析
• α-PbOにおける化学結合と電子状態:第一原理バンド計算による解析
• アルファ PbO ニ オケル カガク ケツゴウ ト デンシ ジョウタイ ダイ1 ゲンリ バンド ケイサン ニ ヨル カイセキ

Abstract

Ab initio band-structure calculations using density-functional theory within the generalized gradient approximation have been performed on α-PbO. The structure optimization of the ground state of α-PbO showed that the calculated lattice parameters and the fractional coordinate of Pb(z) are in good agreement with those of experiments. Partial covalent bonding caused by hybridization of crystal orbitals was seen in the charge density map between Pb and O in the a–a plane. The analysis through an energy diagram of band structures clearly showed that the hybridization of Pb 6s (6p) and O 2p as well as Pb 6s–Pb 6s interaction is the origin of the structure distortion in α-PbO.

Journal

• Journal of the Ceramic Society of Japan

  Journal of the Ceramic Society of Japan 112 (1301), 50-56, 2004

  The Ceramic Society of Japan

Keywords

• Ab initio calculation
• First principle calculation
• Band structure
• Density of states
• α-PbO

Details

• CRID: 1390282680226017152
• NII Article ID: 110002288162
• NII Book ID: AN10040326
• DOI: 10.2109/jcersj.112.50
• ISSN: 18821022
• ISSN: 09145400
• NDL BIB ID: 6812708
• Web Site: http://id.ndl.go.jp/bib/6812708
• Web Site: https://ndlsearch.ndl.go.jp/books/R000000004-I6812708
• Web Site: http://www.jstage.jst.go.jp/article/jcersj/112/1301/112_1301_50/_pdf
• Text Lang: ja
• Data Source:
  • JaLC
  • NDL
  • Crossref
  • CiNii Articles
• Abstract License Flag: Disallowed