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Volumn 80, Issue 9, 2009, Pages

Predicting stable stoichiometries of compounds via evolutionary global space-group optimization

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EID: 70349975005     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.80.092101     Document Type: Article
Times cited : (61)

References (23)
  • 2
    • 70349899719 scopus 로고    scopus 로고
    • http://antoine.frostburg.edu/chem/senese/101/atoms/dalton-postulates. shtml
    • See also: http://web.lemoyne.edu/~giunta/dalton.htm and http://antoine.frostburg.edu/chem/senese/101/atoms/dalton-postulates.shtml
  • 3
    • 0002144317 scopus 로고
    • 10.1021/ja02261a002
    • G. N. Lewis, J. Am. Chem. Soc. 38, 762 (1916). 10.1021/ja02261a002
    • (1916) J. Am. Chem. Soc. , vol.38 , pp. 762
    • Lewis, G.N.1
  • 4
    • 70349899720 scopus 로고    scopus 로고
    • Ironically, Dalton described water as OH, because he postulated that compounds made of two types of elements will always have 1:1 ratio.
    • Ironically, Dalton described water as OH, because he postulated that compounds made of two types of elements will always have 1:1 ratio.
  • 5
    • 5944255088 scopus 로고
    • edited by T. B. Massalski (ASM International, Ohio
    • Binary Alloy Phase Diagrams, edited by, T. B. Massalski, (ASM International, Ohio, 1992).
    • (1992) Binary Alloy Phase Diagrams
  • 13
    • 49249095062 scopus 로고    scopus 로고
    • 10.1103/PhysRevB.78.064102
    • M. d'Avezac and A. Zunger, Phys. Rev. B 78, 064102 (2008). 10.1103/PhysRevB.78.064102
    • (2008) Phys. Rev. B , vol.78 , pp. 064102
    • D'Avezac, M.1    Zunger, A.2
  • 17
    • 33744917515 scopus 로고    scopus 로고
    • 10.1103/PhysRevB.73.224104
    • N. L. Abraham and M. I. J. Probert, Phys. Rev. B 73, 224104 (2006). 10.1103/PhysRevB.73.224104
    • (2006) Phys. Rev. B , vol.73 , pp. 224104
    • Abraham, N.L.1    Probert, M.I.J.2
  • 19
    • 33947617894 scopus 로고    scopus 로고
    • 10.1103/PhysRevB.75.104113
    • G. Trimarchi and A. Zunger, Phys. Rev. B 75, 104113 (2007). 10.1103/PhysRevB.75.104113
    • (2007) Phys. Rev. B , vol.75 , pp. 104113
    • Trimarchi, G.1    Zunger, A.2
  • 21
    • 40749151905 scopus 로고    scopus 로고
    • 10.1103/PhysRevB.77.052103
    • Y. Yao, J. S. Tse, and K. Tanaka, Phys. Rev. B 77, 052103 (2008). 10.1103/PhysRevB.77.052103
    • (2008) Phys. Rev. B , vol.77 , pp. 052103
    • Yao, Y.1    Tse, J.S.2    Tanaka, K.3
  • 22
    • 70349903880 scopus 로고    scopus 로고
    • Local crystal-structure relaxations were perfomed by using the VASP (Ref.) package, with ultrasoft pseudopotentials, GGA to exchange and correlation, and a planewave cutoff of 240 eV. The BZ integration was done with uniform k -point grids with a resolution of 2π×0.04 and 2π×0.02 A-1, respectively, for the structural relaxation and the calculation of the total energy of the relaxed structure.
    • Local crystal-structure relaxations were perfomed by using the VASP (Ref.) package, with ultrasoft pseudopotentials, GGA to exchange and correlation, and a planewave cutoff of 240 eV. The BZ integration was done with uniform k -point grids with a resolution of 2π×0.04 and 2π×0.02 A-1, respectively, for the structural relaxation and the calculation of the total energy of the relaxed structure.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.