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Volumn 73, Issue 13, 2006, Pages

EPR g-tensor of paramagnetic centers in yttria-stabilized zirconia from first-principles calculations

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EID: 33646363055     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.73.134112     Document Type: Article
Times cited : (38)

References (61)
  • 1
    • 0028409205 scopus 로고
    • JPSODZ 0378-7753 10.1016/0378-7753(93)01789-K
    • B. C. H. Steele, J. Power Sources JPSODZ 0378-7753 10.1016/0378-7753(93)01789-K 49, 1 (1994).
    • (1994) J. Power Sources , vol.49 , pp. 1
    • Steele, B.C.H.1
  • 3
    • 0038105590 scopus 로고    scopus 로고
    • JMACEP 0959-9428 10.1039/jm9960600895
    • I. R. Gibson and J. T. S. Irvine, J. Mater. Chem. JMACEP 0959-9428 10.1039/jm9960600895 6, 895 (1996).
    • (1996) J. Mater. Chem. , vol.6 , pp. 895
    • Gibson, I.R.1    Irvine, J.T.S.2
  • 4
    • 21144464020 scopus 로고
    • JUPSAU 0031-9015 10.1143/JPSJ.61.4106
    • F. Shimojo and H. Okazaki, J. Phys. Soc. Jpn. JUPSAU 0031-9015 10.1143/JPSJ.61.4106 61, 4106 (1992).
    • (1992) J. Phys. Soc. Jpn. , vol.61 , pp. 4106
    • Shimojo, F.1    Okazaki, H.2
  • 5
    • 0038261243 scopus 로고    scopus 로고
    • PRBMDO 0163-1829 10.1103/PhysRevB.56.5961
    • M. Meyer, N. Nicoloso, and V. Jaenisch, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.56.5961 56, 5961 (1997).
    • (1997) Phys. Rev. B , vol.56 , pp. 5961
    • Meyer, M.1    Nicoloso, N.2    Jaenisch, V.3
  • 8
    • 0001552412 scopus 로고
    • PRBMDO 0163-1829 10.1103/PhysRevB.44.6858
    • C. B. Azzoni and A. Paleari, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.44.6858 44, 6858 (1991).
    • (1991) Phys. Rev. B , vol.44 , pp. 6858
    • Azzoni, C.B.1    Paleari, A.2
  • 10
    • 0002094327 scopus 로고    scopus 로고
    • PRBMDO 0163-1829 10.1103/PhysRevB.53.5
    • C. B. Azzoni and A. Paleari, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.53.5 53, 5 (1996).
    • (1996) Phys. Rev. B , vol.53 , pp. 5
    • Azzoni, C.B.1    Paleari, A.2
  • 14
    • 0034900588 scopus 로고    scopus 로고
    • PRBMDO 0163-1829 10.1103/PhysRevB.63.245101
    • C. J. Pickard and F. Mauri, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.63.245101 63, 245101 (2001).
    • (2001) Phys. Rev. B , vol.63 , pp. 245101
    • Pickard, C.J.1    Mauri, F.2
  • 15
    • 0037170213 scopus 로고    scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.88.086403
    • C. J. Pickard and F. Mauri, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.88.086403 88, 086403 (2002).
    • (2002) Phys. Rev. Lett. , vol.88 , pp. 086403
    • Pickard, C.J.1    Mauri, F.2
  • 16
    • 0001229203 scopus 로고
    • PRBMDO 0163-1829 10.1103/PhysRevB.40.6518
    • C. B. Azzoni and A. Paleari, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.40.6518 40, 6518 (1989).
    • (1989) Phys. Rev. B , vol.40 , pp. 6518
    • Azzoni, C.B.1    Paleari, A.2
  • 19
    • 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
  • 20
    • 20544463457 scopus 로고
    • PRBMDO 0163-1829 10.1103/PhysRevB.41.7892
    • D. Vanderbilt, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.41.7892 41, R7892 (1990).
    • (1990) Phys. Rev. B , vol.41 , pp. 7892
    • Vanderbilt, D.1
  • 21
    • 33645426115 scopus 로고
    • PRBMDO 0163-1829 10.1103/PhysRevB.43.1993
    • N. Troullier and J. L. Martins, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.43.1993 43, 1993 (1991).
    • (1991) Phys. Rev. B , vol.43 , pp. 1993
    • Troullier, N.1    Martins, J.L.2
  • 22
    • 33646337815 scopus 로고    scopus 로고
    • CPMD, Copyright IBM Corp. 1990-2006, Copyright MPI für Festkörperforschung Stuttgart 1997-2001
    • CPMD, Copyright IBM Corp. 1990-2006, Copyright MPI für Festkörperforschung Stuttgart 1997-2001, http://www.cpmd.org
  • 23
    • 33646357389 scopus 로고    scopus 로고
    • Paratec
    • Paratec, A. Canning, http://www.nersc.gov/projects/paratec
    • Canning, A.1
  • 25
    • 0000198608 scopus 로고
    • PLRBAQ 0556-2805 10.1103/PhysRevB.7.5212
    • A. Baldereschi, Phys. Rev. B PLRBAQ 0556-2805 10.1103/PhysRevB.7.5212 7, 5212 (1973).
    • (1973) Phys. Rev. B , vol.7 , pp. 5212
    • Baldereschi, A.1
  • 27
    • 0035498147 scopus 로고    scopus 로고
    • EULEEJ 0295-5075 10.1209/epl/i2001-00365-x
    • A. Bogicevic and C. Wolverton, Europhys. Lett. EULEEJ 0295-5075 10.1209/epl/i2001-00365-x 56, 393 (2001).
    • (2001) Europhys. Lett. , vol.56 , pp. 393
    • Bogicevic, A.1    Wolverton, C.2
  • 28
    • 6444234833 scopus 로고    scopus 로고
    • PRBMDO 0163-1829 10.1103/PhysRevB.67.024106
    • A. Bogicevic and C. Wolverton, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.67.024106 67, 024106 (2003).
    • (2003) Phys. Rev. B , vol.67 , pp. 024106
    • Bogicevic, A.1    Wolverton, C.2
  • 29
    • 4243606192 scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.55.2471
    • R. Car and M. Parrinello, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.55.2471 55, 2471 (1985).
    • (1985) Phys. Rev. Lett. , vol.55 , pp. 2471
    • Car, R.1    Parrinello, M.2
  • 31
    • 25744460922 scopus 로고
    • PRBMDO. 0163-1829. 10.1103/PhysRevB.50.17953
    • P. E. Blöchl, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.50.17953 50, 17953 (1994).
    • (1994) Phys. Rev. B , vol.50 , pp. 17953
    • Blöchl, P.E.1
  • 32
    • 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
  • 33
    • 0345491105 scopus 로고
    • PRBMDO 0163-1829 10.1103/PhysRevB.37.785
    • C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.37.785 37, 785 (1988).
    • (1988) Phys. Rev. B , vol.37 , pp. 785
    • Lee, C.1    Yang, W.2    Parr, R.G.3
  • 35
    • 33646367078 scopus 로고    scopus 로고
    • Truncation criteria for bielectronic integrals (keywords ITOL1-5 of code CRYSTAL03) are 10-7, 10-7, 10-7, 10-7, 10-14.
    • Truncation criteria for bielectronic integrals (keywords ITOL1-5 of code CRYSTAL03) are 10-7, 10-7, 10-7, 10-7, 10-14.
  • 39
    • 33646364962 scopus 로고    scopus 로고
    • T. Bredow (private communication).
    • Bredow, T.1
  • 42
    • 35949007521 scopus 로고
    • PRBMDO 0163-1829 10.1103/PhysRevB.48.10063
    • P. Li, I. Wei Chen, and J. E. Penner-Hahn, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.48.10063 48, 10063 (1993);
    • (1993) Phys. Rev. B , vol.48 , pp. 10063
    • Li, P.1    Wei Chen, I.2    Penner-Hahn, J.E.3
  • 43
    • 0000714469 scopus 로고
    • PRBMDO 0163-1829 10.1103/PhysRevB.48.10074
    • P. Li, I. Wei Chen, and J. E. Penner-Hahn, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.48.10074 48, 10074 (1993);
    • (1993) Phys. Rev. B , vol.48 , pp. 10074
    • Li, P.1    Wei Chen, I.2    Penner-Hahn, J.E.3
  • 44
    • 35949007520 scopus 로고
    • PRBMDO 0163-1829 10.1103/PhysRevB.48.10082
    • P. Li, I. Wei Chen, and J. E. Penner-Hahn, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.48.10082 48, 10082 (1993);
    • (1993) Phys. Rev. B , vol.48 , pp. 10082
    • Li, P.1    Wei Chen, I.2    Penner-Hahn, J.E.3
  • 45
    • 0028368082 scopus 로고
    • JACTAW 0002-7820 10.1111/j.1151-2916.1994.tb06964.x
    • P. Li, I. Wei Chen, and J. E. Penner-Hahn, J. Am. Ceram. Soc. JACTAW 0002-7820 10.1111/j.1151-2916.1994.tb06964.x 77, 118 (1994).
    • (1994) J. Am. Ceram. Soc. , vol.77 , pp. 118
    • Li, P.1    Wei Chen, I.2    Penner-Hahn, J.E.3
  • 51
    • 5944261746 scopus 로고
    • PRBMDO 0163-1829 10.1103/PhysRevB.33.8822
    • J. P. Perdew, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.33.8822 33, 8822 (1986).
    • (1986) Phys. Rev. B , vol.33 , pp. 8822
    • Perdew, J.P.1
  • 52
    • 4243553426 scopus 로고
    • PLRAAN 1050-2947 10.1103/PhysRevA.38.3098
    • A. D. Becke, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.38.3098 38, 3098 (1988).
    • (1988) Phys. Rev. a , vol.38 , pp. 3098
    • Becke, A.D.1
  • 54
    • 33646375334 scopus 로고    scopus 로고
    • http://physics.nist.gov/PhysRefData/
  • 56
    • 0035822218 scopus 로고    scopus 로고
    • JPCAFH 1089-5639 10.1021/jp010457a
    • S. Patchkovskii and T. Ziegler, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp010457a 105, 5490 (2001).
    • (2001) J. Phys. Chem. a , vol.105 , pp. 5490
    • Patchkovskii, S.1    Ziegler, T.2
  • 58
  • 60
    • 33646370645 scopus 로고    scopus 로고
    • The maximum of the valence band in c- ZrO2 is at the Γ point and thus the Γ -point calculations of our YSZ supercell should include the top of the valence band and the bottom of the conduction band.
    • The maximum of the valence band in c- ZrO2 is at the Γ point and thus the Γ -point calculations of our YSZ supercell should include the top of the valence band and the bottom of the conduction band.
  • 61
    • 33646343366 scopus 로고    scopus 로고
    • We also expect an inhomogeneous broadening of these levels due to different defect environments. For instance, the position in energy of the HOMO state of the Zr3+ complex oscillates in the range 2.4- 3.1 eV depending on configuration (A1, B1, and B2) with PBE functional.
    • We also expect an inhomogeneous broadening of these levels due to different defect environments. For instance, the position in energy of the HOMO state of the Zr3+ complex oscillates in the range 2.4- 3.1 eV depending on configuration (A1, B1, and B2) with PBE functional.


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