Cohesion in AlB_2-Type Diborides : A First-Principles Study
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概要
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Systematic trend in lattice constants and heats of formation is studied for AlB_2-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 MgB_2 has so large c/a ratio among the diborides and why there exist only few diboride phases with AlB_2 type.
- 社団法人日本物理学会の論文
- 2002-06-15
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