Cohesion in AlB2-Type Diborides: A First-Principles Study.

• Oguchi Tamio

  Department of Quantum Matter, ADSM, Hiroshima University, Higashihiroshima 739-8530

Bibliographic Information

Other Title

• Cohesion in AlB₂-Type Diborides: A First-Principles Study

Abstract

Systematic trend in lattice constants and heats of formation is studied for AlB₂-type diborides from first principles. Observed trend in the lattice constants and the c/a ratio can be interpreted by anisotropic bonding of pσ-pσ and sp-pπ (d-pπ) in the sp (d) metal diborides. Calculated heats of formation are in good agreement with experimental data available and their chemical trend in the d metal diborides is governed mostly by filling of d-pπ bonding and anti-bonding bands. Obtained electronic bonding mechanism may explain several structural aspects including reasons why MgB₂ has so large c/a ratio among the diborides and why there exist only few diboride phases with AlB₂ type.

Journal

• Journal of the Physical Society of Japan

  Journal of the Physical Society of Japan 71 (6), 1495-1500, 2002

  THE PHYSICAL SOCIETY OF JAPAN

Keywords

• diborides
• AlB<FONT SIZE="-1"><SUB>2</SUB></FONT>-type structure
• cohesion
• equilibrium lattice constants
• heat of formation
• band structure

Details

• CRID: 1390001204182812416
• NII Article ID: 210000103712
• NII Article ID: 110001971792
• NII Book ID: AA00704814
• DOI: 10.1143/jpsj.71.1495
• BIBCODE: 2002JPSJ...71.1495O
• ISSN: 13474073
• ISSN: 00319015
• NDL BIB ID: 6189819
• Web Site: https://ndlsearch.ndl.go.jp/books/R000000004-I6189819
• Web Site: http://journals.jps.jp/doi/pdf/10.1143/JPSJ.71.1495
• Text Lang: en
• Data Source:
  • JaLC
  • NDL
  • Crossref
  • CiNii Articles
• Abstract License Flag: Disallowed