Electronic structure of Calcium hexaborides Metadata

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  • Main Title Electronic structure of Calcium hexaborides


  • Author: Lee, Byounghak
    Creator Type: Personal
  • Author: Wang, Lin-Wang
    Creator Type: Personal


  • Sponsor: United States. Department of Energy. Office of Advanced Scientific Computing Research.
    Contributor Type: Organization
    Contributor Info: USDOE Director. Office of Science. Advanced Scientific Computing Research


  • Name: Lawrence Berkeley National Laboratory
    Place of Publication: Berkeley, California
    Additional Info: "Ernest Orlando Lawrence Berkeley National Laboratory, Berkeley, CA (United States)"


  • Creation: 2005-06-15


  • English


  • Content Description: We present a theoretical study of crystal and electronic structures of CaB6 within a screened-exchange local density approximation (sX-LDA). Our ab initio total energy calculations show that CaB6 is a semiconductor with a gap of >1.2 eV, in agreement with recent experimental observations. We show a very sensitive band gap dependence on the crystal internal parameter, which might partially explain the scatter of previous theoretical results. Our calculation demonstrates that it is essential to study this system simultaneously for both crystal structures and electronic properties, and that the sX-LDA provides an ideal method for this problem.


  • STI Subject Categories: 75 Condensed Matter Physics, Superconductivity And Superfluidity
  • Keyword: Crystal Structure
  • Keyword: Electronic Structure Density Functional Screened-Exchange Calciumhexaborides
  • STI Subject Categories: 36 Materials Science
  • Keyword: Density Functional Screened-Exchange Calciumhexaborides
  • Keyword: Calcium


  • Journal Name: Applied Physics Letters; Journal Volume: 87; Related Information: Journal Publication Date: 12/26/2005


  • Name: Office of Scientific & Technical Information Technical Reports
    Code: OSTI


  • Name: UNT Libraries Government Documents Department
    Code: UNTGD

Resource Type

  • Article


  • Text


  • Report No.: LBNL--57944
  • Grant Number: DE-AC02-05CH11231
  • Office of Scientific & Technical Information Report Number: 886058
  • Archival Resource Key: ark:/67531/metadc891739