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One Step Model Description of HARPES: Inclusion of Disorder and Temperature Effects

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Hard X-ray Photoelectron Spectroscopy (HAXPES)

Part of the book series: Springer Series in Surface Sciences ((SSSUR,volume 59))

Abstract

Angle integrated as well as angle resolved photoemission in the soft and hard X-ray regime became a very important tool to investigate the bulk properties of various materials. In practise enhanced bulk sensitivity can be achieved by so called threshold photoemission. Increased bulk sensitivity may suggest that LSDA band structure or density of states calculations can be directly compared to the measured spectra. However, various important effects, like matrix elements, the photon momentum or phonon excitations, are this way neglected. Here, we present a generalization of the one-step model that describes the excitation of the photoelectron, its transport to the surface and the escape into the vacuum in a coherent way. First, a short introduction to the main features of the one-step model implementation within the Munich SPR-KKR program package is given. The capability to account for correlation effects and chemical disorder using the LSDA+DMFT (dynamical mean field theory) scheme in combination with the coherent potential approximation (CPA) method will be demonstrated by various examples. Special emphasis is put on the description of phonon-assisted transitions which lead to the so-called XPS-limit in the hard X-ray and/or high temperature regime.

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References

  1. A. Damascelli, Z. Hussain, Z.X. Shen, Rev. Mod. Phys. 75, 473 (2003)

    Article  ADS  Google Scholar 

  2. D.H. Lu, I.M. Vishik, M. Yi, Y. Chen, R.G. Moore, Z.X. Shen, Annu. Rev. Cond. Mat. Phys. 3, 129 (2012)

    Article  Google Scholar 

  3. S. Tanuma, C.J. Powell, D.R. Penn, Surf. Interface Anal. 43, 689 (2011)

    Article  Google Scholar 

  4. Z. Hussain, C.S. Fadley, S. Kono, L.F. Wagner, Phys. Rev. B 22, 3750 (1980)

    Article  ADS  Google Scholar 

  5. Ch. Sondergaard, Ph. Hofmann, Ch. Schultz, M.S. Moreno, J.E. Gayone, M.A. Vicente Alvarez, G. Zampieri, S. Lizzit, A. Baraldi, Phys. Rev. B 63, 233102 (2001)

    Google Scholar 

  6. A. Sekiyama, S. Suga, J. Electron Spectrosc. Relat. Phenom. 137, 681 (2004)

    Article  Google Scholar 

  7. A. Yamasaki, A. Sekiyama, S. Imada, M. Tsunekawa, A. Higashiya, A. Shigemoto, S. Suga, Nucl. Instr. Meth. Phys. Res. A 547, 136 (2005)

    Article  ADS  Google Scholar 

  8. T. Yokoya, T. Nakamura, T. Matsushita, T. Muro, Y. Takano, M. Nagao, T. Takenouchi, H. Kawarada, T. Oguchi, Nature 438, 647 (2005)

    Article  ADS  Google Scholar 

  9. M. Yano, A. Sekiyama, H. Fujiwara, T. Saita, S. Imada, T. Muro, Y. Onuki, S. Suga, Phys. Rev. Lett. 98, 036405 (2007)

    Article  ADS  Google Scholar 

  10. L. Plucinski, J. Minár, B.C. Sell, J. Braun, H. Ebert, C.M. Schneider, C.S. Fadley, Phys. Rev. B 78, 035108 (2008)

    Article  ADS  Google Scholar 

  11. F. Venturini, J. Minár, J. Braun, H. Ebert, N.B. Brookes, Phys. Rev. B 77, 045126 (2008)

    Article  ADS  Google Scholar 

  12. S. Suga, A. Sekiyama, J. Electron Spectrosc. Relat. Phenom. 181, 48 (2010)

    Article  Google Scholar 

  13. A.X. Gray, C. Papp, S. Ueda, B. Balke, Y. Yamashita, L. Plucinski, J. Minár, J. Braun, E.R. Ylvisaker, C.M. Schneider, W.E. Pickett, H. Ebert, K. Kobayashi, C.S. Fadley, Nat. Mater. 10, 759 (2011)

    Article  ADS  Google Scholar 

  14. C.S. Fadley, Synchrotron Radiat. News 25, 26 (2012)

    Article  Google Scholar 

  15. V.N. Strocov, M. Shi, M. Kobayashi, C. Monney, X. Wang, J. Krempasky, Th Schmitt, L. Patthey, H. Berger, P. Blaha, Phys. Rev. Lett. 109, 086401 (2012)

    Article  ADS  Google Scholar 

  16. A.X. Gray, J. Minár, S. Ueda, P.R. Stone, Y. Yamashita, J. Fujii, J. Braun, L. Plucinski, C.M. Schneider, G. Panaccione, H. Ebert, O.D. Dubon, K. Kobayashi, C.S. Fadley, Nat. Mater. 11, 957 (2012)

    Article  ADS  Google Scholar 

  17. G. Landolt, S.V. Eremeev, Y.M. Koroteev, B. Slomski, S. Muff, T. Neupert, M. Kobayashi, V.N. Strocov, Th Schmitt, Z.S. Aliev, M.B. Babanly, I.R. Amiraslanov, E.V. Chulkov, J. Osterwalder, J.H. Dil, Phys. Rev. Lett. 109, 116403 (2012)

    Article  ADS  Google Scholar 

  18. T. Fujikawa, H. Arai, J. Elec. Spec. Rel. Phenom. 123, 19 (2002)

    Article  Google Scholar 

  19. T. Fujikawa, H. Arai, J. Electron Spectrosc. Relat. Phenom. 174, 85 (2009)

    Article  Google Scholar 

  20. J. Minár, J. Braun, H. Ebert, J. Electron Spectrosc. Relat. Phenom. 190, 159 (2013)

    Article  Google Scholar 

  21. J. Fujii, B.R. Salles, M. Sperl, S. Ueda, M. Kobata, K. Kobayashi, Y. Yamashita, P. Torelli, M. Utz, C.S. Fadley, A.X. Gray, J. Braun, H. Ebert, I. Di Marco, O. Eriksson, P. Thunström, G.H. Fecher, H. Stryhanyuk, E. Ikenaga, J. Minár, C.H. Back, G. van der Laan, G. Panaccione, Phys. Rev. Lett. 111, 097201 (2013)

    Article  ADS  Google Scholar 

  22. A.X. Gray, J. Minár, L. Plucinski, M. Huijben, A. Bostwick, E. Rotenberg, S.-H. Yang, J. Braun, A. Winkelmann, G. Conti, D. Eiteneer, A. Rattanachata, A.A. Greer, J. Ciston, C. Ophus, G. Rijnders, D.H.A. Blank, D. Doenning, R. Pentcheva, C.M. Schneider, H. Ebert, C.S. Fadley, Europhys. Lett. 104, 116403 (2013)

    Article  Google Scholar 

  23. M. Kobayashi, I. Muneta, Y. Takeda, Y. Harada, A. Fujimori, J. Krempasky, Th. Schmitt, S. Ohya, M. Tanaka, M. Oshima, V.N. Strocov, http://arxiv.org/abs/1302.0063v1

  24. K. Held, I.A. Nekrasov, G. Keller, V. Eyert, N. Blümer, A.K. McMahan, R.T. Scalettar, T. Pruschke, V.I. Anisimov, D. Vollhardt, Phys. Stat. Sol. (b) 243, 2599 (2006)

    Google Scholar 

  25. G. Kotliar, S.Y. Savrasov, K. Haule, V.S. Oudovenko, O. Parcollet, C.A. Marianetti, Rev. Mod. Phys. 78, 865 (2006)

    Article  ADS  Google Scholar 

  26. K. Held, Adv. Phys. 56, 829 (2007)

    Article  ADS  Google Scholar 

  27. F. Manghi, V. Bellini, J. Osterwalder, T.J. Kreutz, P. Aebi, C. Arcangeli, Phys. Rev. B 59, R10409 (1999)

    Article  ADS  Google Scholar 

  28. J. Braun, Rep. Prog. Phys. 59, 1267 (1996)

    Article  ADS  Google Scholar 

  29. V.N. Strocov, M. Shi, M. Kobayashi, C. Monney, X. Wang, J. Krempasky, T. Schmitt, L. Patthey, H. Berger, P. Blaha, Phys. Rev. Lett. 109, 086401 (2012)

    Article  ADS  Google Scholar 

  30. J.B. Pendry, Low Energy Electron Diffraction (Academic Press, London, 1974)

    Google Scholar 

  31. J.B. Pendry, Surf. Sci. 57, 679 (1976)

    Article  ADS  Google Scholar 

  32. J.F.L. Hopkinson, J.B. Pendry, D.J. Titterington, Comp. Phys. Commun. 19, 69 (1980)

    Article  ADS  Google Scholar 

  33. C.N. Berglund, W.E. Spicer, Phys. Rev. 136, A1030 (1964)

    Article  ADS  Google Scholar 

  34. K. Kambe, Z. Naturf. 22a, 322 (1967)

    Google Scholar 

  35. J.M. MacLaren, S. Crampin, D.D. Vvedensky, J.B. Pendry, Phys. Rev. B 40, 12164 (1989)

    Article  ADS  Google Scholar 

  36. H. Ebert, D. Ködderitzsch, J. Minár, Rep. Prog. Phys. 74, 096501 (2011)

    Article  ADS  Google Scholar 

  37. G. Borstel, Appl. Phys. A 38, 193 (1985)

    Article  ADS  Google Scholar 

  38. J. Braun, J. Minár, F. Matthes, C.M. Schneider, H. Ebert, Phys. Rev. B 82, 024411 (2010)

    Article  ADS  Google Scholar 

  39. J. Minár, J. Braun, H. Ebert, J. Electron Spectrosc. Relat. Phenom. 189, 129 (2013)

    Article  Google Scholar 

  40. C. Papp, L. Plucinski, J. Minár, J. Braun, H. Ebert, C.M. Schneider, C.S. Fadley, Phys. Rev. B 84, 045433 (2011)

    Article  ADS  Google Scholar 

  41. N.J. Shevchik, Phys. Rev. B 16, 3428 (1977)

    Article  ADS  Google Scholar 

  42. R. Feder, J. Phys. C Solid State Phys. 14, 2049 (1981)

    Article  ADS  Google Scholar 

  43. R. Paniago, R. Matzdorf, G. Meister, A. Goldmann, J. Braun, G. Borstel, Surf. Sci. 347, 46 (1996)

    Article  ADS  Google Scholar 

  44. C.G. Larrson, J.B. Pendry, J. Phys. C Solid State Phys. 14, 3089 (1981)

    Article  ADS  Google Scholar 

  45. M.A.V. Alvarez, H. Ascolani, G. Zampieri, Phys. Rev. B 54, 14703 (1996)

    Article  ADS  Google Scholar 

  46. T. Fujikawa, J. Electron Spectrosc. Relat. Phenom. 173, 51 (2009)

    Article  Google Scholar 

  47. T. Fujikawa, J. Electron Spectrosc. Relat. Phenom. 173, 51 (2009)

    Article  Google Scholar 

  48. J. Braun, J. Minár, S. Mankovsky, V.N. Strocov, N.B. Brookes, L. Plucinski, C.M. Schneider, C.S. Fadley, H. Ebert, Phys. Rev. B 88, 205409 (2013)

    Article  ADS  Google Scholar 

  49. B. Ginatempo, P.J. Durham, B.I. Gyorffy, J. Phys. Cond. Mat. 1, 6483 (1989)

    Article  ADS  Google Scholar 

  50. P. Hohenberg, W. Kohn, Phys. Rev. 136, B 864 (1964)

    Google Scholar 

  51. W. Kohn, L.J. Sham, Phys. Rev. 140, A 1133 (1965)

    Google Scholar 

  52. A. Georges, G. Kotliar, W. Krauth, M.J. Rozenberg, Rev. Mod. Phys. 68, 13 (1996)

    Article  ADS  Google Scholar 

  53. J. Minár, L. Chioncel, A. Perlov, H. Ebert, M.I. Katsnelson, A.I. Lichtenstein, Phys. Rev. B 72, 045125 (2005)

    Article  ADS  Google Scholar 

  54. J. Minár, J. Phys. Cond. Mat. 23, 253201 (2011)

    Google Scholar 

  55. K. Miyamoto, A. Kimura, K. Kuroda, T. Okuda, K. Shimada, H. Namatame, M. Taniguchi, M. Donath, Phys. Rev. Lett. 108, 066808 (2012)

    Article  ADS  Google Scholar 

  56. K. Miyamoto, A. Kimura, T. Okuda, K. Shimada, H. Iwasawa, H. Hayashi, H. Namatame, M. Taniguchi, M. Donat, Phys. Rev. B 86, 161411(R) (2012)

    Article  ADS  Google Scholar 

  57. H. Mirhosseini, M. Flieger, J. Henk, New J. Phys. 15, 033019 (2013)

    Article  ADS  Google Scholar 

  58. Th Fauster, F.J. Himpsel, Phys. Rev. B 30, 1874 (1984)

    Article  ADS  Google Scholar 

  59. R. Matzdorf, R. Paniago, G. Meister, A. Goldmann, Ch. Zubrägel, J. Braun, G. Borstel, Surf. Sci. 352–354, 670 (1996)

    Article  Google Scholar 

  60. G.H. Fecher, J. Braun, N.A. Cherepkov, L.V. Chernysheva, Th Jentzsch, J. Morais, A. Oelsner, Ch. Ostertag, J. Paul, H. Ufer, G. Schönhense, Eur. Phys. J. B 11, 161 (1999)

    Article  ADS  Google Scholar 

  61. H. Ebert, J. Minár, J. Braun, S. Mankovskyy, J. Elect. Spec. Rel. Phenom. 184, 91 (2011)

    Article  Google Scholar 

  62. J. Braun, K. Miyamoto, A. Kimura, T. Okuda, M. Donath, H. Ebert, J. Min. New J. Phys. 16, 015005 (2014)

    Google Scholar 

  63. J. Braun, M. Donath, Europhys. Lett. 59, 592 (2002)

    Article  ADS  Google Scholar 

  64. R. Claessen, Private Communication (2013)

    Google Scholar 

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Acknowledgments

We thank the Deutsche Forschungsgemeinschaft (Projekt FOR1346, SPP1666, EB 154/23 and EB 154/20) and the Bundesminsisterium für Bildung und Forschung through BMBF: 05K13WMA for financial support. J. Minár would like to thank the CENTEM project, reg. no. CZ.1.05/2.1.00/03.0088, cofunded by the ERDF as part of the Ministry of Education, Youth and Sports OP RDI programme and, in the follow-up sustainability stage, supported through CENTEM PLUS (LO1402) by financial means from the Ministry of Education, Youth and Sports under the National Sustainability Programme I. We thank C.S. Fadley (US Davis), C.M. Schneider (Jülich), N.B. Brookes (Grenoble), G. Panaccione (Trieste), V. Strocov (PSI) and M. Donath (Münster) for helpful discussions and their continuous cooperation.

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Authors and Affiliations

  1. Department of Chemie, Ludwig-Maximilians-Universität München, 81377, Munich, Germany

    Jürgen Braun, Ján Minár & Hubert Ebert

  2. New Technologies—Research Center, University of West Bohemia, Univerzitni 8, 306 14, Pilsen, Czech Republic

    Ján Minár

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  1. Jürgen Braun
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Correspondence to Ján Minár .

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  1. Brookhaven National Laboratory, National Institute of Standards and Technology, Upton, New York, USA

    Joseph Woicik

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Braun, J., Minár, J., Ebert, H. (2016). One Step Model Description of HARPES: Inclusion of Disorder and Temperature Effects. In: Woicik, J. (eds) Hard X-ray Photoelectron Spectroscopy (HAXPES). Springer Series in Surface Sciences, vol 59. Springer, Cham. https://doi.org/10.1007/978-3-319-24043-5_7

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