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Structural, magnetic, electronic, and elastic properties of face-centered cubic PuH_x (x= 2, 3):GGA (LSDA) + U + SO 被引量:1

Structural, magnetic, electronic, and elastic properties of face-centered cubic PuH_x (x= 2, 3) : GGA (LSDA) + U + SO
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摘要 We perform first-principles calculations to investigate the structural, magnetic, electronic, and mechanical properties of face-centered cubic (fcc) Pull2 and fcc Pull3 using the full potential linearized augmented plane wave method (FP- LAPW) with the generalized gradient approximation (GGA) and the local spin density approximation (LSDA) taking account of both relativistic and strong correlation effects. The optimized lattice constant a0 = 5.371 A for fcc Pull2 and a0 = 5.343 A for fcc PuH3 calculated in the GGA + sp (spin polarization) + U (Hubbard parameter) + SO (spin-orbit coupling) scheme are in good agreement with the experimental data. The ground state of fcc PuH3 is found to be slightly ferromagnetic. Our results indicate that fcc PuH2 is a metal while fcc PuH3 is a semiconductor with a band gap about 0.35 eV. We note that the SO and the strong correlation between localized Pu 5f electrons are responsible for the band gap of fcc PuH3. The bonds for PuH2 have mainly covalent character while there are covalent bonds in addition to apparent ionicity bonds for PuH3. We also predict the elastic constants of fcc PuH2 and fcc PuH3, which were not observed in the previous experiments. We perform first-principles calculations to investigate the structural, magnetic, electronic, and mechanical properties of face-centered cubic (fcc) Pull2 and fcc Pull3 using the full potential linearized augmented plane wave method (FP- LAPW) with the generalized gradient approximation (GGA) and the local spin density approximation (LSDA) taking account of both relativistic and strong correlation effects. The optimized lattice constant a0 = 5.371 A for fcc Pull2 and a0 = 5.343 A for fcc PuH3 calculated in the GGA + sp (spin polarization) + U (Hubbard parameter) + SO (spin-orbit coupling) scheme are in good agreement with the experimental data. The ground state of fcc PuH3 is found to be slightly ferromagnetic. Our results indicate that fcc PuH2 is a metal while fcc PuH3 is a semiconductor with a band gap about 0.35 eV. We note that the SO and the strong correlation between localized Pu 5f electrons are responsible for the band gap of fcc PuH3. The bonds for PuH2 have mainly covalent character while there are covalent bonds in addition to apparent ionicity bonds for PuH3. We also predict the elastic constants of fcc PuH2 and fcc PuH3, which were not observed in the previous experiments.
出处 《Chinese Physics B》 SCIE EI CAS CSCD 2013年第5期434-440,共7页 中国物理B(英文版)
基金 Project supported by the National Natural Science Foundation of China (Grant No. 20971114)
关键词 plutonium hydride density-functional theory magnetic and elastic properties METAL-INSULATORTRANSITION plutonium hydride, density-functional theory, magnetic and elastic properties, metal-insulatortransition
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  • 1Moore K T and van der Laan G 2009 Rew. Mod. Phys. 81 235.
  • 2Ao B Y, Ai J J, Gao T, Wang X L, Shi P, Chen P H and Ye X Q 2012 Chin. Phys. Lett. 29 017102.
  • 3Ai J J, Liu T, Gao T and Ao B Y 2012 Comput. Mater. Sci. 51 127.
  • 4Ao B Y, Wang X L, Shi P, Chen P H, Ye X Q, Lai X C and Gao T 2012 J. NucL Mater. 424 183.
  • 5Ao B Y, Wang X L, Shi P, Chert P H, Ye X Q, Lai X C, Ai J J and Gao T 2012 Int. J. Hydrogen Energ. 37 5108.
  • 6Ao B Y, Xia J X, Chert P H, Hu W Y and Wang X L 2012 Chin. Phys. B 21 026103.
  • 7Hecker S S 2008 Metall. Mater. Trans. A 39A 1585.
  • 8Murtaza G, Amin B, Arif S, Maqbool M, Ahmad I, Afaq A, Nazir S Imran M and Haneef M 2012 Comput. Mater. Sci. 58 71.
  • 9Shim J H, Haule K and Kotliar G 2007 Nature 446 513.
  • 10Sun B, Zhang P and Zhao X G 2008 J. Chem. Phys. 128 084705.

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