High-resolution angle-resolved photoemission study of oxygen adsorbed Fe/MgO(001)

doi:10.1088/1674-1056/ab9196

摘要/Abstract

摘要： We have investigated the electronic states of clean Fe(001) and oxygen adsorbed Fe(001)-p(1×1)-O films epitaxially grown on MgO(001) substrates by means of polarization-dependent angle-resolved photoemission spectroscopy (ARPES) and extensive density-functional theory (DFT) calculations. The observed Fermi surfaces and band dispersions of pure Fe near the Fermi level were modified upon oxygen adsorption. By the detailed comparison of ARPES and DFT results of the oxygen adsorbed Fe surface, we have clarified the orbital-dependent p-d hybridization in the topmost and second Fe layers. Furthermore, the observed energy levels and Fermi wave numbers for the oxygen adsorbed Fe surface were deviated from the DFT calculations depending on the orbital characters and momentum directions, indicating an anisotropic interplay of the electron correlation and p-d hybridization effects in the surface region.

关键词: angle-resolved photoemission, iron surface, oxygen adsorption, density-functional theory (DFT)

Abstract: We have investigated the electronic states of clean Fe(001) and oxygen adsorbed Fe(001)-p(1×1)-O films epitaxially grown on MgO(001) substrates by means of polarization-dependent angle-resolved photoemission spectroscopy (ARPES) and extensive density-functional theory (DFT) calculations. The observed Fermi surfaces and band dispersions of pure Fe near the Fermi level were modified upon oxygen adsorption. By the detailed comparison of ARPES and DFT results of the oxygen adsorbed Fe surface, we have clarified the orbital-dependent p-d hybridization in the topmost and second Fe layers. Furthermore, the observed energy levels and Fermi wave numbers for the oxygen adsorbed Fe surface were deviated from the DFT calculations depending on the orbital characters and momentum directions, indicating an anisotropic interplay of the electron correlation and p-d hybridization effects in the surface region.

Key words: angle-resolved photoemission, iron surface, oxygen adsorption, density-functional theory (DFT)

中图分类号: (Photoemission and photoelectron spectra)

79.60.-i

68.47.Gh (Oxide surfaces) 75.70.-i (Magnetic properties of thin films, surfaces, and interfaces)

Mingtian Zheng, Eike F. Schwier, Hideaki Iwasawa, Kenya Shimada. High-resolution angle-resolved photoemission study of oxygen adsorbed Fe/MgO(001)[J]. 中国物理B, 2020, 29(6): 67901-067901.

Mingtian Zheng, Eike F. Schwier, Hideaki Iwasawa, Kenya Shimada. High-resolution angle-resolved photoemission study of oxygen adsorbed Fe/MgO(001)[J]. Chin. Phys. B, 2020, 29(6): 67901-067901.

参考文献 41

[1]	Henrich V E and Cox P A 1994 The surface science of metal oxides (Cambridge: Cambridge University Press)
[2]	Parkinson G S 2016 Surf. Sci. Rep. 71 272 doi: 10.1016/j.surfrep.2016.02.001
[3]	Uebing C 1998 Prog. Solid. State Ch. 26 155 doi: 10.1016/S0079-6786(98)00002-8
[4]	Picone A, Riva M, Brambilla A, Calloni A, Bussetti G, Finazzi M, Ciccacci F and Duó L 2016 Surf. Sci. Rep. 71 32 doi: 10.1016/j.surfrep.2016.01.003
[5]	Yuasa S, Nagahama T, Fukushima A, Suzuki Y and Ando K 2004 Nature Mater. 3 868 doi: 10.1038/nmat1257
[6]	Fu Q, Li W X, Yao Y, Liu H, Su H Y, Ma D, Gu X K, Chen L, Wang Z, Zhang H, Wang B and Bao X 2010 Science 328 1141 doi: 10.1126/science.1188267
[7]	Legg K O, Jona F, Jepsen D W and Marcus P M 1977 Phys. Rev. B 16 5271 doi: 10.1103/PhysRevB.16.5271
[8]	Jona F and Marcus P M 1987 Solid State Commun. 64 667 doi: 10.1016/0038-1098(87)90675-2
[9]	Headrick R L, Konarski P, Ylisove S M and Graham W R 1989 Phys. Rev. B 39 5713 doi: 10.1103/PhysRevB.39.5713
[10]	Parihar S S, Meyerheim H L, Mohseni K, Ostanin S, Ernst A, Jedrecy N, Felici R and Kirschner J 2010 Phys. Rev. B 81 075428 doi: 10.1103/PhysRevB.81.075428
[11]	Huang H and Hermanson J 1985 Phys. Rev. B 32 6312 doi: 10.1103/PhysRevB.32.6312
[12]	Chubb S R and Pickett W E 1987 Phys. Rev. Lett. 58 1248 doi: 10.1103/PhysRevLett.58.1248
[13]	Błoński P, Kiejna A and Hafner J 2005 Surf. Sci. 590 88 doi: 10.1016/j.susc.2005.06.011
[14]	Błoński P, Kiejna A and Hafner J 2007 J. Phys.: Condens. Matter 19 096011 doi: 10.1088/0953-8984/19/9/096011
[15]	Hugosson H W, Cao W M, Seetharaman S and Delin A 2013 J. Phys. Chem. C 117 6161 doi: 10.1021/jp3102496
[16]	Panzner G, Mueller D R and Rhodin T N 1985 Phys. Rev. B 32 3472 doi: 10.1103/PhysRevB.32.3472
[17]	Johnson P D, Clarke A, Brookes N B, Hulbert S L, Sinkovic B and Smith N V 1988 Phys. Rev. Lett. 61 2257 doi: 10.1103/PhysRevLett.61.2257
[18]	Clarke A, Brookes N B, Johnson P D, Weinert M, Sinkovic B and Smith N V 1990 Phys. Rev. B 41 9659 doi: 10.1103/PhysRevB.41.9659
[19]	Fink R L, Mulhollan G A, Andrews A B, Erskine J L and Walters G K 1992 Phys. Rev. B 45 9824 doi: 10.1103/PhysRevB.45.9824
[20]	Eibl C, Schmidt A B and Donath M 2012 Phys. Rev. B 86 161414 doi: 10.1103/PhysRevB.86.161414
[21]	Donati F, Sessi P, Achilli S, Li Bassi A, Passoni M, Casari C S, Bottani C E, Brambilla A, Picone A, Finazzi M, Duó L, Trioni M I and Ciccacci F 2009 Phys. Rev. B 79 195430 doi: 10.1103/PhysRevB.79.195430
[22]	Picone A, Fratesi G, Brambilla A, Sessi P, Donati F, Achilli S, Maini L, Trioni M I, Casari C S, Passoni M, Li Bassi A, Finazzi M, Duó L and Ciccacci F 2010 Phys. Rev. B 81 115450 doi: 10.1103/PhysRevB.81.115450
[23]	Picone A, Brambilla A, Calloni A, Duó L, Finazzi M and Ciccacci F 2011 Phys. Rev. B 83 235402 doi: 10.1103/PhysRevB.83.235402
[24]	Tange A, Gao C L, Yavorsky B Y, Maznichenko I V, Etz C, Ernst A, Hergert W, Mertig I, Wulfhekel W and Kirschner J 2010 Phys. Rev. B 81 195410 doi: 10.1103/PhysRevB.81.195410
[25]	Bertacco R and Ciccacci F 1999 Phys. Rev. B 59 4207 doi: 10.1103/PhysRevB.59.4207
[26]	Bertacco R, Merano M and Ciccacci F 1998 Appl. Phys. Lett. 72 2050 doi: 10.1063/1.121261
[27]	Bertacco R, Onofrio D and Ciccacci F 1999 Rev. Sci. Instrum. 70 3572 doi: 10.1063/1.1149961
[28]	Okuda T, Takeichi Y, Maeda Y, Harasawa A, Matsuda I, Kinoshita T and Kakizaki A 2008 Rev. Sci. Instrum. 79 123117 doi: 10.1063/1.3058757
[29]	Schäfer J, Hoinkis M, Rotenberg E, Blaha P and Claessen R 2005 Phys. Rev. B 72 155115 doi: 10.1103/PhysRevB.72.155115
[30]	Cui X Y, Shimada K, Sakisaka Y, Kato H, Hoesch M, Oguchi T, Aiura Y, Namatame H and Taniguchi M 2010 Phys. Rev. B 82 195132 doi: 10.1103/PhysRevB.82.195132
[31]	http://www.openmx-square.org
[32]	Ceperley D M and Alder B J 1980 Phys. Rev. Lett. 45 566 doi: 10.1103/PhysRevLett.45.566
[33]	http://www.openmx-square.org/openmx_man3.8/node153.html
[34]	Popescu V and Zunger A 2012 Phys. Rev. B 85 085201 doi: 10.1103/PhysRevB.85.085201
[35]	Mulliken R S 1955 J. Chem. Phys. 23 1833 doi: 10.1063/1.1740588
[36]	Shimada K, Arita M, Matsui T, Goto K, Qiao S, Yoshida K, Taniguchi M, Namatame H, Sekitani T, Tanaka K, Yoshida H, Shirasawa K, Smolyakov N and Hiraya A 2001 Nucl. Instrum. Methods Phys. Res. A 467-468 504 doi: 10.1016/S0168-9002(01)00384-9
[37]	Iwasawa H, Shimada K, Schwier E F, Zheng M, Kojima Y, Hayashi H, Jiang J, Higashiguchi M, Aiura Y, Namatame H and Taniguchi M 2017 J. Synchrotron Rad. 24 836 doi: 10.1107/S1600577517008037
[38]	Taking into account the ARPES results on pure Fe(001) given by Plucinski et al. 2009 Phys. Rev. B 80 184430, the inner potential V0 is estimated to be \|V0\|～6-7 eV. In this case, the kz value for the ARPES result taken at hν=55 eV is away from the Γ point about ～25% of the distance between Γ and H points of the bulk Brillouin zone. Hence it is closer to the Γ point.
[39]	Kittel C 1987 Quantum theory of solids, 2nd Edn. (New York: John Wiley & Sons) doi: um theory of solids, 2nd Edn. ???New York: John Wiley\|\|
[40]	Callaway J and Wang C S 1977 Phys. Rev. B 16 2095 doi: 10.1103/PhysRevB.16.2095
[41]	Liebsch A and Lichtenstein A 2000 Phys. Rev. Lett. 84 1591 doi: 10.1103/PhysRevLett.84.1591