메뉴 건너뛰기




Volumn 86, Issue 24, 2012, Pages

Ab initio many-body study of cobalt adatoms adsorbed on graphene

Author keywords

[No Author keywords available]

Indexed keywords


EID: 84871767085     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.86.241406     Document Type: Article
Times cited : (36)

References (42)
  • 1
    • 33847690144 scopus 로고    scopus 로고
    • The rise of graphene
    • DOI 10.1038/nmat1849, PII NMAT1849
    • A. K. Geim and K. S. Novoselov, Nat. Mater. 1476-1122 10.1038/nmat1849 6, 183 (2007). (Pubitemid 46353764)
    • (2007) Nature Materials , vol.6 , Issue.3 , pp. 183-191
    • Geim, A.K.1    Novoselov, K.S.2
  • 3
    • 79251578367 scopus 로고    scopus 로고
    • APPLAB 0003-6951 10.1063/1.3544581
    • Q. Zhang, K. S. Chan, and Z. Lin, Appl. Phys. Lett. APPLAB 0003-6951 10.1063/1.3544581 98, 032106 (2011).
    • (2011) Appl. Phys. Lett. , vol.98 , pp. 032106
    • Zhang, Q.1    Chan, K.S.2    Lin, Z.3
  • 4
    • 84860153027 scopus 로고    scopus 로고
    • 1476-1122 10.1038/nmat3305
    • D. Pesin and A. H. MacDonald, Nat. Mater. 1476-1122 10.1038/nmat3305 11, 409 (2012).
    • (2012) Nat. Mater. , vol.11 , pp. 409
    • Pesin, D.1    MacDonald, A.H.2
  • 7
    • 41849124219 scopus 로고    scopus 로고
    • Density functional calculation of transition metal adatom adsorption on graphene
    • DOI 10.1088/0953-8984/20/11/115209, PII S0953898408599188
    • Y. Mao, J. Yuan, and J. Zhong, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/20/11/115209 20, 115209 (2008). (Pubitemid 351495908)
    • (2008) Journal of Physics Condensed Matter , vol.20 , Issue.11 , pp. 115209
    • Mao, Y.1    Yuan, J.2    Zhong, J.3
  • 8
    • 67650088362 scopus 로고    scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.79.245416
    • H. Johll, H. C. Kang, and E. S. Tok, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.79.245416 79, 245416 (2009).
    • (2009) Phys. Rev. B , vol.79 , pp. 245416
    • Johll, H.1    Kang, H.C.2    Tok, E.S.3
  • 11
    • 77957580180 scopus 로고    scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.82.085423
    • D. Jacob and G. Kotliar, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.82.085423 82, 085423 (2010).
    • (2010) Phys. Rev. B , vol.82 , pp. 085423
    • Jacob, D.1    Kotliar, G.2
  • 12
    • 77955759474 scopus 로고    scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.81.205424
    • C. Cao, M. Wu, J. Jiang, and H.-P. Cheng, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.81.205424 81, 205424 (2010).
    • (2010) Phys. Rev. B , vol.81 , pp. 205424
    • Cao, C.1    Wu, M.2    Jiang, J.3    Cheng, H.-P.4
  • 14
    • 79551617237 scopus 로고    scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.83.035405
    • K. T. Chan, H. Lee, and M. L. Cohen, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.83.035405 83, 035405 (2011).
    • (2011) Phys. Rev. B , vol.83 , pp. 035405
    • Chan, K.T.1    Lee, H.2    Cohen, M.L.3
  • 16
    • 80053466231 scopus 로고    scopus 로고
    • JAPIAU 0021-8979 10.1063/1.3636112
    • M. Sargolzaei and F. Gudarzi, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.3636112 110, 064303 (2011).
    • (2011) J. Appl. Phys. , vol.110 , pp. 064303
    • Sargolzaei, M.1    Gudarzi, F.2
  • 17
    • 82655179060 scopus 로고    scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.84.195444
    • J. Ding, Z. Qiao, W. Feng, Y. Yao, and Q. Niu, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.84.195444 84, 195444 (2011).
    • (2011) Phys. Rev. B , vol.84 , pp. 195444
    • Ding, J.1    Qiao, Z.2    Feng, W.3    Yao, Y.4    Niu, Q.5
  • 20
    • 84871785206 scopus 로고    scopus 로고
    • Ph.D. dissertation, Stanford University
    • L. S. Mattos, Ph.D. dissertation, Stanford University, 2009.
    • (2009)
    • Mattos, L.S.1
  • 22
    • 4243943295 scopus 로고    scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865
    • J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865 77, 3865 (1996).
    • (1996) Phys. Rev. Lett. , vol.77 , pp. 3865
    • Perdew, J.P.1    Burke, K.2    Ernzerhof, M.3
  • 23
    • 0000189651 scopus 로고
    • JCPSA6 0021-9606 10.1063/1.464913
    • A. D. Becke, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.464913 98, 5648 (1993).
    • (1993) J. Chem. Phys. , vol.98 , pp. 5648
    • Becke, A.D.1
  • 24
    • 0001003613 scopus 로고    scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.55.7464
    • S. Zhang, J. Carlson, and J. E. Gubernatis, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.55.7464 55, 7464 (1997).
    • (1997) Phys. Rev. B , vol.55 , pp. 7464
    • Zhang, S.1    Carlson, J.2    Gubernatis, J.E.3
  • 25
    • 7544248602 scopus 로고    scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.90.136401
    • S. Zhang and H. Krakauer, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.90.136401 90, 136401 (2003).
    • (2003) Phys. Rev. Lett. , vol.90 , pp. 136401
    • Zhang, S.1    Krakauer, H.2
  • 29
    • 33745180852 scopus 로고    scopus 로고
    • Auxiliary-field quantum Monte Carlo calculations of molecular systems with a Gaussian basis
    • DOI 10.1063/1.2200885
    • W. A. Al-Saidi, S. Zhang, and H. Krakauer, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2200885 124, 224101 (2006). (Pubitemid 43893833)
    • (2006) Journal of Chemical Physics , vol.124 , Issue.22 , pp. 224101
    • Al-Saidi, W.A.1    Zhang, S.2    Krakauer, H.3
  • 30
    • 33750186979 scopus 로고    scopus 로고
    • Auxiliary-field quantum Monte Carlo study of first- and second-row post-d elements
    • DOI 10.1063/1.2357917
    • W. A. Al-Saidi, H. Krakauer, and S. Zhang, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2357917 125, 154110 (2006). (Pubitemid 44601784)
    • (2006) Journal of Chemical Physics , vol.125 , Issue.15 , pp. 154110
    • Al-Saidi, W.A.1    Krakauer, H.2    Zhang, S.3
  • 31
    • 35248894464 scopus 로고    scopus 로고
    • Bond breaking with auxiliary-field quantum Monte Carlo
    • DOI 10.1063/1.2770707
    • W. A. Al-Saidi, S. Zhang, and H. Krakauer, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2770707 127, 144101 (2007). (Pubitemid 47568994)
    • (2007) Journal of Chemical Physics , vol.127 , Issue.14 , pp. 144101
    • Al-Saidi, W.A.1    Zhang, S.2    Krakauer, H.3
  • 32
    • 41049110461 scopus 로고    scopus 로고
    • Eliminating spin contamination in auxiliary-field quantum Monte Carlo: Realistic potential energy curve of F2
    • DOI 10.1063/1.2838983
    • W. Purwanto, W. A. Al-Saidi, H. Krakauer, and S. Zhang, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2838983 128, 114309 (2008). (Pubitemid 351423204)
    • (2008) Journal of Chemical Physics , vol.128 , Issue.11 , pp. 114309
    • Purwanto, W.1    Al-Saidi, W.A.2    Krakauer, H.3    Zhang, S.4
  • 33
  • 37
    • 0000724478 scopus 로고    scopus 로고
    • We use the correlation-consistent polarized weighted core-valence (cc-pwCVxZ) and the correlation-consistent polarized valence (cc-pVxZ) basis sets, where x = D, T, and Q for double, triple, and quadruple zeta, respectively. The CBS extrapolation was done as in, 0021-9606 10.1063/1.473863
    • We use the correlation-consistent polarized weighted core-valence (cc-pwCVxZ) and the correlation-consistent polarized valence (cc-pVxZ) basis sets, where x = D, T, and Q for double, triple, and quadruple zeta, respectively. The CBS extrapolation was done as in T. Helgaker, W. Klopper, H. Koch, and J. Noga, J. Chem. Phys. 0021-9606 10.1063/1.473863 106, 9639 (1997).
    • (1997) J. Chem. Phys. , vol.106 , pp. 9639
    • Helgaker, T.1    Klopper, W.2    Koch, H.3    Noga, J.4
  • 38
    • 70349568754 scopus 로고    scopus 로고
    • JCOMEL 0953-8984 10.1088/0953-8984/21/39/395502
    • P. Giannozzi, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/21/39/395502 21, 395502 (2009).
    • (2009) J. Phys.: Condens. Matter , vol.21 , pp. 395502
    • Giannozzi, P.1
  • 39
    • 84871802545 scopus 로고    scopus 로고
    • We used the pseudopotentials C.pbe-rrkjus.UPF and Co.pbe-nd-rrkjus.UPF from
    • We used the pseudopotentials C.pbe-rrkjus.UPF and Co.pbe-nd-rrkjus.UPF from http://www.quantum-espresso.org
  • 40
    • 65149103076 scopus 로고    scopus 로고
    • SUSCAS 0039-6028 10.1016/j.susc.2008.11.055
    • H. Brune and P. Gambardella, Surf. Sci. SUSCAS 0039-6028 10.1016/j.susc.2008.11.055 603, 1812 (2009).
    • (2009) Surf. Sci. , vol.603 , pp. 1812
    • Brune, H.1    Gambardella, P.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.