Pramana

, Volume 48, Issue 6, pp 1095–1103 | Cite as

Activation energy of hydrogen in Lu

  • N Singh
  • B Kumar
Article
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Revised:
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Abstract

The impurity induced charge density is calculated in jellium by solving the Schrödinger equation self-consistently following the procedure of Manninen and Nieminen and using Kohn-Sham density functional formalism. The host-ion contribution is included through the spherical solid model potential (SSMP). The calculated activation energy 0.27 eV is found in good agreement with experimental value 0.28±0.02 eV. The estimated residual resistivity 1.02 µΩ cm/at% for Lu-H system using the resulting phase shifts agrees reasonably well with the observed value 1.75±0.10 µΩ cm/at%. The calculated configurational energy shows that hydrogen prefers tetrahedral(T)-sites over octahedral(O)-sites in Lu matrix. This has been confirmed by Bonnet experimentally. A very shallow value ofs-type bound state of energy −0.00316 Ryd predicts that there is no formation of lutetium hydride solution and H+ exists as a free ion in Lu matrix.

Keywords

Induced charge density impurity potential spherical solid model potential self energy residual resistivity activation energy 

PACS No.

66.30 
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Copyright information

© Indian Academy of Sciences 1997

Authors and Affiliations

  • N Singh
    • 1
  • B Kumar
    • 1
  1. 1.Department of PhysicsM. D. UniversityRohtakIndia

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