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

doi:10.1088/1674-1056/22/5/057103

Abstract We perform first-principles calculations to investigate the structural, magnetic, electronic, and mechanical properties of face-centered cubic (fcc) PuH₂ and fcc PuH₃ 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 Å for fcc PuH₂ and a₀= 5.343 Å 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.

Keywords: plutonium hydride density-functional theory magnetic and elastic properties metal-insulator transition

Received: 30 October 2012
Revised: 25 December 2012
Accepted manuscript online:

PACS:	71.27.+a	(Strongly correlated electron systems; heavy fermions)
	71.30.+h	(Metal-insulator transitions and other electronic transitions)
	71.70.Ej	(Spin-orbit coupling, Zeeman and Stark splitting, Jahn-Teller effect)

Fund: Project supported by the National Natural Science Foundation of China (Grant No. 20971114).

Corresponding Authors: Gao Tao, Ao Bing-Yun
E-mail: gaotao@scu.edu.cn; aobingyun24@yahoo.com.cn

Cite this article:

Guo Yong (郭咏), Ai Juan-Juan (艾娟娟), Gao Tao (高涛), Ao Bing-Yun (敖冰云) Structural, magnetic, electronic, and elastic properties of face-centered cubic PuH_x (x = 2, 3):GGA (LSDA) + U + SO 2013 Chin. Phys. B 22 057103

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

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