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Volumn 136, Issue 17, 2012, Pages

Importance of semicore states in GW calculations for simulating accurately the photoemission spectra of metal phthalocyanine molecules

Author keywords

[No Author keywords available]

Indexed keywords

EXPLICIT TREATMENTS; GW APPROXIMATION; GW CALCULATIONS; METALPHTHALOCYANINES; PHOTOEMISSION SPECTRA; QUASI PARTICLES; SELF ENERGY;

EID: 84862877841     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4705360     Document Type: Article
Times cited : (24)

References (26)
  • 2
    • 34247470730 scopus 로고    scopus 로고
    • 10.1103/PhysRevB.75.155429
    • N. Shi and R. Ramprasad, Phys. Rev. B 75, 155429 (2007). 10.1103/PhysRevB.75.155429
    • (2007) Phys. Rev. B , vol.75 , pp. 155429
    • Shi, N.1    Ramprasad, R.2
  • 5
    • 0035827171 scopus 로고    scopus 로고
    • Electronic structure and bonding in metal phthalocyanines, metal=Fe, Co, Ni, Cu, Zn, Mg
    • DOI 10.1063/1.1367374
    • M.-S. Liao and S. Scheiner, J. Chem. Phys. 114, 9780 (2001). 10.1063/1.1367374 (Pubitemid 32585979)
    • (2001) Journal of Chemical Physics , vol.114 , Issue.22 , pp. 9780-9791
    • Liao, M.-S.1    Scheiner, S.2
  • 6
    • 34748840211 scopus 로고    scopus 로고
    • Ab initio correlation effects on the electronic and transport properties of metal(II)-phthalocyanine-based devices
    • DOI 10.1088/0957-4484/18/42/424013, PII S0957448407475717
    • A. Calzolari, A. Ferretti, and M. Buongiorno Nardelli, Nanotechnology 18, 424013 (2007). 10.1088/0957-4484/18/42/424013 (Pubitemid 47479606)
    • (2007) Nanotechnology , vol.18 , Issue.42 , pp. 424013
    • Calzolari, A.1    Ferretti, A.2    Nardelli, M.B.3
  • 7
    • 42949170910 scopus 로고    scopus 로고
    • Electronic structure of copper phthalocyanine: A comparative density functional theory study
    • DOI 10.1063/1.2898540
    • N. Marom, O. Hod, G. E. Scuseria, and L. Kronik, J. Chem. Phys. 128, 164107 (2008). 10.1063/1.2898540 (Pubitemid 351620498)
    • (2008) Journal of Chemical Physics , vol.128 , Issue.16 , pp. 164107
    • Marom, N.1    Hod, O.2    Scuseria, G.E.3    Kronik, L.4
  • 24
    • 84862836860 scopus 로고    scopus 로고
    • It should be noted that IPs can be calculated for molecules also as differences of total energies and in this case the agreement is usually fair.
    • It should be noted that IPs can be calculated for molecules also as differences of total energies and in this case the agreement is usually fair.
  • 26
    • 80052421522 scopus 로고    scopus 로고
    • 10.1103/PhysRevB.84.075103
    • X. Qian, P. Umari, and N. Marzari, Phys. Rev. B 84, 075103 (2011). 10.1103/PhysRevB.84.075103
    • (2011) Phys. Rev. B , vol.84 , pp. 075103
    • Qian, X.1    Umari, P.2    Marzari, N.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.