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Volumn 69, Issue 15, 2004, Pages

Electronic structure, magnetism, and optical properties of Fe 2SiO4 fayalite at ambient and high pressures: A GGA + U study

Author keywords

[No Author keywords available]

Indexed keywords

FAYALITE; IRON; MINERAL; OLIVINE; OXIDE; SILICATE; SILICON; UNCLASSIFIED DRUG;

EID: 37649030373     PISSN: 01631829     EISSN: None     Source Type: Journal    
DOI: 10.1103/PhysRevB.69.155108     Document Type: Article
Times cited : (59)

References (31)
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    • D. Alfé, M.J. Gillan, and G.D. Price, Nature (London) 401, 462 (1999); 405, 172 (2000).
    • (2000) Nature (London) , vol.405 , pp. 172
  • 17
    • 12844286241 scopus 로고
    • G. Kresse and J. Hafner, Phys. Rev. B 47, 558 (1993); 49, 14 251 (1994); G. Kresse and J. Furthmüller, Comput. Mater. Sci. 6, 15 (1996).
    • (1993) Phys. Rev. B , vol.47 , pp. 558
    • Kresse, G.1    Hafner, J.2
  • 18
    • 12844286241 scopus 로고
    • G. Kresse and J. Hafner, Phys. Rev. B 47, 558 (1993); 49, 14 251 (1994); G. Kresse and J. Furthmüller, Comput. Mater. Sci. 6, 15 (1996).
    • (1994) Phys. Rev. B , vol.49
  • 24
    • 33646657442 scopus 로고    scopus 로고
    • note
    • The GGA + U band-structure calculations were also performed using many different values of the on-site Coulomb interaction U. The calculated band gaps (eV) are 1.49,2.10,2.70,3.18, 3.58,3.66,3.74 eV, respectively, corresponding to the U values (eV) of 4.5,6.5,8.5,10.5,12.5,14.5,16.5.
  • 27
    • 0001458877 scopus 로고
    • R.G. Burns, Am. Mineral. 55, 1608 (1970); W.A. Runciman, D. Sengupta, and J.T. Gourley, ibid. 58, 451 (1973).
    • (1970) Am. Mineral. , vol.55 , pp. 1608
    • Burns, R.G.1
  • 30
    • 0030566542 scopus 로고    scopus 로고
    • See, e.g., G.Y. Guo, J. Phys.: Condens. Matter 8, L747 (1996); Phys. Rev. B 57, 10 295 (1998).
    • (1998) Phys. Rev. B , vol.57


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.