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Volumn 68, Issue 20, 2003, Pages

Exchange-correlation energy and the phase diagram of Si

Author keywords

[No Author keywords available]

Indexed keywords

DIAMOND; SILICON;

EID: 1542457281     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.68.205212     Document Type: Article
Times cited : (49)

References (43)
  • 8
    • 84870726202 scopus 로고    scopus 로고
    • For a discussion of thermodynamic integration, Academic Press, San Diego
    • For a discussion of thermodynamic integration see, e.g., D. Frenkel and B. Smit, Understanding Molecular Simulation (Academic Press, San Diego, 1996).
    • (1996) Understanding Molecular Simulation
    • Frenkel, D.1    Smit, B.2
  • 10
    • 84973339075 scopus 로고    scopus 로고
    • 77th ed., edited by D. R. Lide CRC Press, Boca Raton, FL
    • CRC Handbook of Chemistry and Physics, 77th ed., edited by D. R. Lide (CRC Press, Boca Raton, FL, 1996).
    • (1996) CRC Handbook of Chemistry and Physics
  • 17
    • 85038976286 scopus 로고    scopus 로고
    • We allow for thermal electronic excitations, but we note that for the solid their numerical effect on the free energy is negligible (of the order of 3 meV/atom)
    • We allow for thermal electronic excitations, but we note that for the solid their numerical effect on the free energy is negligible (of the order of 3 meV/atom).
  • 20
    • 85039004486 scopus 로고    scopus 로고
    • program available at
    • Dario Alfè, program available at http://chianti.geol.ucl.ac.uk/∼dario
    • Alfè, D.1
  • 43
    • 85039014176 scopus 로고    scopus 로고
    • In fact, the fluctuation term in the second-order expansion formula is numerically less than 1 meV/atom, so that the approximation is exact for all practical purposes
    • In fact, the fluctuation term in the second-order expansion formula is numerically less than 1 meV/atom, so that the approximation is exact for all practical purposes.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.