메뉴 건너뛰기




Volumn 79, Issue 9, 2009, Pages

Core effects on the energetics of solid Li at high pressure

Author keywords

[No Author keywords available]

Indexed keywords


EID: 65249180672     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.79.092103     Document Type: Article
Times cited : (5)

References (24)
  • 3
    • 0001489865 scopus 로고
    • 10.1103/PhysRevLett.75.288
    • D. M. Deaven and K. M. Ho, Phys. Rev. Lett. 75, 288 (1995). 10.1103/PhysRevLett.75.288
    • (1995) Phys. Rev. Lett. , vol.75 , pp. 288
    • Deaven, D.M.1    Ho, K.M.2
  • 5
    • 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
  • 6
    • 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
  • 7
    • 0011236321 scopus 로고    scopus 로고
    • 10.1103/PhysRevB.59.1758
    • G. Kresse and D. Joubert, Phys. Rev. B 59, 1758 (1999). 10.1103/PhysRevB.59.1758
    • (1999) Phys. Rev. B , vol.59 , pp. 1758
    • Kresse, G.1    Joubert, D.2
  • 8
    • 47349095755 scopus 로고    scopus 로고
    • 10.1103/PhysRevB.78.014102
    • Y. Ma, A. R. Oganov, and Y. Xie, Phys. Rev. B 78, 014102 (2008). 10.1103/PhysRevB.78.014102
    • (2008) Phys. Rev. B , vol.78 , pp. 014102
    • Ma, Y.1    Oganov, A.R.2    Xie, Y.3
  • 11
    • 65249150871 scopus 로고    scopus 로고
    • At ambient pressure, the electron-binding energy for Li1s orbital is 54.7 eV (Ref.). Since the Fermi energy of Li is around 4.7 eV (Ref.), a rough estimate of the core-valence separation is 50.0 eV.
    • At ambient pressure, the electron-binding energy for Li1s orbital is 54.7 eV (Ref.). Since the Fermi energy of Li is around 4.7 eV (Ref.), a rough estimate of the core-valence separation is 50.0 eV.
  • 14
    • 25144446255 scopus 로고    scopus 로고
    • 10.1007/s00214-005-0655-y
    • M. Krack, Theor. Chem. Acc. 114, 145 (2005). 10.1007/s00214-005-0655-y
    • (2005) Theor. Chem. Acc. , vol.114 , pp. 145
    • Krack, M.1
  • 17
    • 20144367100 scopus 로고    scopus 로고
    • 10.1524/zkri.220.5.558.65066
    • X. Gonze, Z. Kristallogr. 220, 558 (2005), see also http://www.abinit.org 10.1524/zkri.220.5.558.65066
    • (2005) Z. Kristallogr. , vol.220 , pp. 558
    • Gonze, X.1
  • 21
    • 65249131326 scopus 로고    scopus 로고
    • QUANTUM-ESPRESSO is a community project for high-quality quantum-simulation software, based on density-functional theory, and coordinated by Paolo Giannozzi. See
    • QUANTUM-ESPRESSO is a community project for high-quality quantum-simulation software, based on density-functional theory, and coordinated by Paolo Giannozzi. See http://www.quantum-espresso.org and http://www.pwscf.org
  • 22
    • 65249186861 scopus 로고    scopus 로고
    • Since both the all-electron full potential linearized plane-wave codes EXCITING and WIEN2K produced almost identical results, therefore, only the results obtained from EXCITING are reported here. In the AE FP-LAPW calculations, since the size of a Li atom is very small, a small muffin-tin radius (R Kmax =10) together with a large plane-wave expansion (lmax =12) must be used in order to achieve converged results.
    • Since both the all-electron full potential linearized plane-wave codes EXCITING and WIEN2K produced almost identical results, therefore, only the results obtained from EXCITING are reported here. In the AE FP-LAPW calculations, since the size of a Li atom is very small, a small muffin-tin radius (R Kmax =10) together with a large plane-wave expansion (lmax =12) must be used in order to achieve converged results.
  • 23


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.