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Volumn 76, Issue 2, 2007, Pages

An orthogonalized valence orbital approximation in relativistic full-potential linear-combination-of-atomic-orbitals methods

Author keywords

Band calculations; Density functional theory; Full potential calculations; Fully relativistic calculations; LCAO method; Orthogonalized valence orbitals; Scalar relativistic calculations; Structure optimizations

Indexed keywords


EID: 33847353006     PISSN: 00319015     EISSN: 13474073     Source Type: Journal    
DOI: 10.1143/JPSJ.76.024707     Document Type: Article
Times cited : (2)

References (43)
  • 1
    • 0006250993 scopus 로고    scopus 로고
    • ed. K. H. J. Buschow Elsevier, Amsterdam
    • M. Richter: in Handbook of Magnetic Materials, ed. K. H. J. Buschow (Elsevier, Amsterdam, 2001) Vol. 13, p. 87.
    • (2001) Handbook of Magnetic Materials , vol.13 , pp. 87
    • Richter, M.1
  • 28
    • 0033468904 scopus 로고    scopus 로고
    • S. Suzuki and K. Nakao: J. Phys. Soc. Jpn. 68 (1999) 1982.
    • S. Suzuki and K. Nakao: J. Phys. Soc. Jpn. 68 (1999) 1982.
  • 37
    • 33847382531 scopus 로고    scopus 로고
    • There was an error in Table XI of ref. 29; the calculated cohesive energy, 2.79 eV/atom, of InSb obtained using the FFLCAO method should read as 3.13 eV/atom as shown in Table VI of the present paper. The error occurred when the cohesive energy was calculated by subtracting the total energies of the isolated In and Sb atoms and thus none of the other results given in ref. 29 are affected.
    • There was an error in Table XI of ref. 29; the calculated cohesive energy, 2.79 eV/atom, of InSb obtained using the FFLCAO method should read as 3.13 eV/atom as shown in Table VI of the present paper. The error occurred when the cohesive energy was calculated by subtracting the total energies of the isolated In and Sb atoms and thus none of the other results given in ref. 29 are affected.


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