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Toward a magnetic description of metals in terms of interstitial molecular orbitals. II: One-dimensional infinite system: The lithium chain

LEPETIT, M. B ; APRA, E ; MALRIEU, J. P ; DOVESI, R

Physical review. B, Condensed matter, 1992-11, Vol.46 (20), p.12974-12980

Woodbury, NY: American Physical Society

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  • Título:
    Toward a magnetic description of metals in terms of interstitial molecular orbitals. II: One-dimensional infinite system: The lithium chain
  • Autor: LEPETIT, M. B ; APRA, E ; MALRIEU, J. P ; DOVESI, R
  • Assuntos: Applied sciences ; Collective effects ; Condensed matter: electronic structure, electrical, magnetic, and optical properties ; Electron states ; Exact sciences and technology ; Exchange, correlation, dielectric and magnetic functions, plasmons ; Metals. Metallurgy ; Physics
  • É parte de: Physical review. B, Condensed matter, 1992-11, Vol.46 (20), p.12974-12980
  • Notas: ObjectType-Article-1
    SourceType-Scholarly Journals-1
    ObjectType-Feature-2
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    ObjectType-Feature-1
  • Descrição: Using the unrestricted Hartree--Fock (UHF) version of the ab initio CRYSTAL computer program, the ferromagnetic HF solution is obtained for a one-dimensional chain of Li atoms. This solution is much lower in energy than the restricted Hartee--Fock solution for the singlet state and is built of bond-centered singly occupied monoelectronic functions. The lowest UHF solution is even much lower in energy and consists of an antiferromagnetic spin-density wave, i.e. a spin alternation on bond-centered singly occupied monoelectronic functions. These results support the validity of the interstitial picture of simple metals, as recently suggested by McAdon and Goddard. The delocalization between the interstices (here bonds) is weak and may be treated through a distance dependent Heisenberg Hamiltonian, whose parameters are extracted from the previous UHF solutions. The final estimate of the cohesive energy and bond distance are compared to the results of various density-functional methods.
  • Editor: Woodbury, NY: American Physical Society
  • Idioma: Inglês
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