Density functional calculations of Hubbard parameter in actinide series

Puri, A; Sen, K D

Title: Density functional calculations of Hubbard parameter in actinide series

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Abstract

The calculations of Hubbard parameter, U, which defines the polar state formation energy of the reaction 2(5f{sup n} 6d{sup 1} 7d{sup 2}) {yields} 5f{sup n-1} 6d{sup 2}7s{sup 2} + 5f{sup n+1} 7s{sup 2} for the actinide atoms, Th-No, have been carried out using the self-interaction-corrected (SIC) quasi-relativistic local spin density (LSD) functional due to Perdew and Zunger. Based on the available bandwidth calculations for the 5f metals and its monotonically decreasing trend with increasing nuclear charge it is predicted that the 5f state is iterent in Th-Np beyond which it becomes localized. These calculations agree with the conclusions drawn earlier by Johansson using the semiempirical data.

Authors:: Puri, A; Sen, K D

Publication Date:: Sat May 01 00:00:00 EDT 1993

OSTI Identifier:: 281971

Report Number(s):: CONF-9305421-
Journal ID: BAPSA6; ISSN 0003-0503; TRN: 96:002197-0463

Resource Type:: Journal Article

Journal Name:: Bulletin of the American Physical Society

Additional Journal Information:: Journal Volume: 38; Journal Issue: 3; Conference: 1993 American Physical Society annual meeting on atomic, molecular, and topical physics, Reno, NV (United States), 16-19 May 1993; Other Information: PBD: May 1993

Country of Publication:: United States

Language:: English

Subject:: 40 CHEMISTRY; 66 PHYSICS; 05 NUCLEAR FUELS; THORIUM; HUBBARD MODEL; ATOM-ATOM COLLISIONS; CHEMICAL REACTIONS; NOBELIUM; SPIN; ACTINIDES; DENSITY

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                    Puri, A, and Sen, K D. Density functional calculations of Hubbard parameter in actinide series.  United States: N. p., 1993. 
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                    Puri, A, & Sen, K D. Density functional calculations of Hubbard parameter in actinide series.  United States.

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                    Puri, A, and Sen, K D. 1993.  
        "Density functional calculations of Hubbard parameter in actinide series".  United States.

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@article{osti_281971,

  title        = {Density functional calculations of Hubbard parameter in actinide series},

  author       = {Puri, A and Sen, K D},

  abstractNote = {The calculations of Hubbard parameter, U, which defines the polar state formation energy of the reaction 2(5f{sup n} 6d{sup 1} 7d{sup 2}) {yields} 5f{sup n-1} 6d{sup 2}7s{sup 2} + 5f{sup n+1} 7s{sup 2} for the actinide atoms, Th-No, have been carried out using the self-interaction-corrected (SIC) quasi-relativistic local spin density (LSD) functional due to Perdew and Zunger. Based on the available bandwidth calculations for the 5f metals and its monotonically decreasing trend with increasing nuclear charge it is predicted that the 5f state is iterent in Th-Np beyond which it becomes localized. These calculations agree with the conclusions drawn earlier by Johansson using the semiempirical data.},

  doi          = {},

  url          = {https://www.osti.gov/biblio/281971},
  journal      = {Bulletin of the American Physical Society},
number       = 3,

  volume       = 38,

  place        = {United States},

  year         = {Sat May 01 00:00:00 EDT 1993},

  month        = {Sat May 01 00:00:00 EDT 1993}

}

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