Acta Phys. -Chim. Sin. ›› 2008, Vol. 24 ›› Issue (03): 388-392.doi: 10.1016/S1872-1508(08)60019-4

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Electronic Structure and Formation Heat of Pu3Mand PuM3 (M=Ga, In, Sn and Ge) Compounds

LUO Wen-Hua; MENG Da-Qiao; LI Gan; CHEN Hu-Chi   

  1. National Key Laboratory for Surface Physics and Chemistry, Mianyang 621907, Sichuan Province, P. R. China
  • Received:2007-07-16 Revised:2007-11-24 Published:2008-03-10
  • Contact: LUO Wen-Hua

Abstract: The equilibrium structure, electronic structure, and formation heat of Pu3M (PuM3) (M=Ga, In, Sn and Ge) compounds with AuCu3 structure have been calculated using full potential linear augmented plane wave (FPLAPW) method with generalized-gradient approximation (GGA) including spin-orbit coupling (SOC) and spin polarized (SP). The calculated lattice parameters are in good agreement with experimental values.Density of state analysis shows hybridization effects between Pu andMare governed by the competitions depending on the M amount: Pu 6d-Pu 5f, M p-Pu 6d, and M sp-M sp interactions. Electronegativity difference and electronic hybridization effect are two important factors to influence the formation heat and stability of Pu3M(PuM3) compounds. The larger the electronegativity difference and the lower the M s-band or p-band center relative to the Fermi heat, the more negative is the formation energy and the more stable are Pu3M(PuM3) compounds.

Key words: FPLAPW, Pu3Mand PuM3 compounds, Electronic structure, Formation heat


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