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oai:aue.repo.nii.ac.jp:00004840 2023-06-20T16:48:35Z 724:726

Mediated resonance effect of the vanadium 3d states on phase stability in the Al8V5 γ-brass studied by first-principles FLAPW and LMTO-ASA electronic structure calculations Mediated resonance effect of the vanadium 3d states on phase stability in the Al_8V_5 γ-brass studied by first-principles FLAPW and LMTO-ASA electronic structure calculations Mizutani, U. Asahi, R. Sato, H. Takeuchi, T. text The mechanism for the stability of the Al_8V_5 γ-brass containing 52 atoms in its cubic unit cell has been investigated by means of first-principles full-potential linearized augmented plane wave (FLAPW) and linearized muffin-tin orbital-atomic sphere approximation (LMTO-ASA) electronic structure calculations.The LMTO-ASA identified a deep valley at 0.5 eV above the Fermi level in its density of states(DOS) as arising from orbital hybridizations between V 3d and Al 3p states. On the other hand, the FLAPW revealed the V 3d states mediated resonance of electrons with different sets of lattice planes. The resonance involved is found to be substantial not only at |G|^2=18 or {330} and {411} zones but also at those in the range 14≼|G|^2≼30. A comparison with the electronic structure of the CsCl-type AlV compound proved that the V 3d states mediated resonance occurs only in Al_8V_5 but not in AlV compound. The V 3d states mediated resonance is proved to result in a significant suppression of the sp-partial DOS over the energy range from the Fermi level up to +2.2 eV. A gain in the electronic energy has been attributed to the formation of highly condensed bonding states below the Fermi level, again caused by the V 3d states mediated resonance. It is also proposed that the Al_8V_5 is stabilizedat e/a= 1.94 rather than 21/13 as is expected from the Hume-Rothery electron concentration rule. journal article American Physical Society 2006-12-26 VoR application/pdf Physical Review B 74 235119 AA11187113 1098-0121 https://aue.repo.nii.ac.jp/record/4840/files/satoh001.pdf http://hdl.handle.net/10424/2976 https://aue.repo.nii.ac.jp/records/4840 eng http://dx.doi.org/10.1103/PhysRevB.74.235119 http://dx.doi.org/10.1103/PhysRevB.74.235119 http://link.aps.org/doi/10.1103/PhysRevB.74.235119 http://link.aps.org/doi/10.1103/PhysRevB.74.235119 info:doi/10.1103/PhysRevB.74.235119 Copyright: 2006 The American Physical Society