DOI: 10.5281/zenodo.8278025
title: Surface electronic structure of Ni-doped Fe$_3$O$_4$(001)

description: The main data analysis was done with Wavemetrics Igor Pro 7.08 using user-defined macros.
 General Remarks
The calibration factor for our electron analyzer in the laboratory source XPS measurements was determined based on the peak positions of Au 4f7/2 Ag 3d5/2, and Cu 2p3/2 acquired from freshly prepared metallic Au, Ag, and Cu samples. For a pass energy of 50 eV: 
CKE=(MKE-0.58267)/0.99913
where CKE and MKE represent calibrated and measured kinetic energies, respectively.
The XPD and FSM patterns throughout this dataset are presented in a file structure: tab-separated YXZT. To obtain the patterns as they were represented in the manuscript, first plot Y vs. X in marker mode. Assign Z and T as marker size and color, respectively.
 
%%% Figure 1 %%%
 
Figure 1.a and Figure 1.b
The high symmetry points:
|ΓL|= √3π/a
|ΓX|= 2π/a
|ΓW|= √5π/a 
|ΓK|= √3π/2a
|ΓU|= √3π/2a
 Figure 1.c
The SBZ boundaries for the bulk and reconstructed cell:
|ΓX|bulk= √2π/a 
|ΓX|rec= π/a
 Figure 1.d
File: "Fig1d.tiff" 
LEED Image (Energy=20 eV)
Figure 1.e
File: "Fig1e.txt" 
File structure(Left-to-right): Tab separated YXZT
The Fermi surface of a pristine Fe3O4(001), excitation: He Ia (21.22 eV)
Figure 1.f
File: "Fig1f.txt" 
File structure(Left-to-right): Tab separated YXZT
The Fermi surface of a pristine Fe3O4(001), excitation: He IIa (40.80 eV)
 
%%% Figure 2 %%%
 
Angular distribution maps of photoelectrons excited from their fixed initial-state energy Ei (EF, 0.22 eV, 0.43 eV, 1.29 eV, 1.49 eV and 1.70 eV) mapped versus parallel momentum.
Figure 2.a 
Files: "Fig2a_EF.txt, Fig2a_0p22eV.txt, Fig2a_0p43eV.txt, Fig2a_1p29eV.txt, Fig2a_1p49eV.txt, Fig2a_1p70eV.txt" 
File structure(Left-to-right): Tab separated YXZT
The measurements were acquired with a He Ia excitation. 
Figure 2.b 
Files: "Fig2b_EF.txt, Fig2b_0p22eV.txt, Fig2b_0p43eV.txt, Fig2b_1p29eV.txt, Fig2b_1p49eV.txt, Fig2b_1p70eV.txt" 
File structure(Left-to-right): Tab separated YXZT
The simulations, which were obtained with the RSMS code, were acquired to mimic He Ia excitation. 
Figure 2.c 
Files: "Fig2c_EF.txt, Fig2c_0p22eV.txt, Fig2c_0p43eV.txt, Fig2c_1p29eV.txt, Fig2c_1p49eV.txt, Fig2c_1p70eV.txt" 
File structure(Left-to-right): Tab separated YXZT
The measurements were acquired with a He IIa excitation. 
Figure 2.d 
Files: "Fig2d_EF.txt, Fig2b_0p22eV.txt, Fig2d_0p43eV.txt, Fig2d_1p29eV.txt, Fig2d_1p49eV.txt, Fig2d_1p70eV.txt" 
File structure(Left-to-right): Tab separated YXZT
The simulations, which were obtained with the RSMS code, were acquired to mimic He IIa excitation. 
 
%%% Figure 3 %%%
 
Figure 3.a 
File: "Fig3a.txt" 
"File structure: Tab-separated YYYX, where the first three columns (from left to right) represent spectra taken from the pristine, as-grown, and post-annealed samples, respectively. Column X (Ni 2p) denotes the binding energy.
Figure 3.b 
File: "Fig3b.txt" 
"File structure: Tab-separated YYYX, where the first three columns (from left to right) represent spectra taken from the pristine, as-grown, and post-annealed samples, respectively. Column X (Fe 2p) denotes the binding energy.
Figure 3.c-e
File: "Fig3c.txt, Fig3d.txt, Fig3e.txt " 
File structure(Left-to-right): Tab separated YXZT
 
%%% Figure 4 %%%
 
Figure 4.a 
File: "Fig4a_010.txt,  Fig4a_110.txt, Fig4ac_kpar.txt" 
File structure (Left-to-right): YY….YY (Fig4a_010.txt,  Fig4a_110.txt) vs. X (Fig4ac_kpar.txt)
Parallel momentum range from k=0 Å-1 to k=1.83 Å-1.
Energy range Ebin= 0 eV to Ebin= 2.6 eV.
Plot type: MDC, Sample: Pristine Fe3O4(001), Crystal directions: [010] and [110]
Note that the data presented in the manuscript were given with a Y-offset.
Figure 4.b 
File: "Fig4b_010.txt, Fig4b_110.txt, Fig4bd_en.txt" 
File structure (Left-to-right): YY….YY (Fig4b_010.txt,  Fig4b_110.txt) vs. X (Fig4bd_en.txt)
Parallel momentum range from k=0 Å-1 to k=1.83 Å-1.
Energy range Ebin= 0 eV to Ebin= 2.6 eV.
Plot type: EDC, Sample: Pristine Fe3O4(001), Crystal directions: [010] and [110]
Note that the data presented in the manuscript were given with a Y-offset.
Figure 4.c 
File: "Fig4c_010.txt,  Fig4c_110.txt, Fig4ac_kpar.txt " 
File structure (Left-to-right): YY….YY (Fig4e_010.txt,  Fig4e_110.txt) vs. X (Fig4ac_kpar.txt)
Parallel momentum range from k=0 Å-1 to k=1.83 Å-1.
Energy range Ebin= 0 eV to Ebin= 2.6 eV.
Plot type: MDC, Sample: Post-annealed 26-ML Ni/Fe3O4(001), Crystal directions: [010] and [110]
Note that the data presented in the manuscript were given with a Y-offset.
Figure 4.d 
File: "Fig4d_010.txt, Fig4d_110.txt , Fig4bd_en.txt" 
File structure (Left-to-right): YY….YY (Fig4d_010.txt,  Fig4d_110.txt) vs. X (Fig4bd_en.txt)
Parallel momentum range from k=0 Å-1 to k=1.83 Å-1.
Energy range Ebin= 0 eV to Ebin= 2.6 eV.
Plot type: EDC, Sample: Post-annealed 26-ML Ni/Fe3O4(001), Crystal directions: [010] and [110]
Note that the data presented in the manuscript were given with a Y-offset.
 
%%% Figure 5 %%%
 
Figure 5.a 
File: "Fig5a.txt"
File structure: Tab-separated YYX(Mg Ka) YYX(He Ia), where Y represents spectra taken from the pristine and post-annealed samples from left to right, respectively, and X denotes the binding energies.
Figure 5.b 
File: "Fig5b.txt"
File structure : Tab separated YX-YYYX-YX
YX(Measurement) 
Left-to-right (Y: The spectrum from the pristine sample, X: Binding energy)
YYYX(TDOS)
Left-to-right (Y: Spin up, Y: Spin down, Y: Spin Tot, X: Energy(X-offset: 4.943 eV) for NixFe3-xO4 (x=0))
YX(Gaussian-broadened TDOS) Broadening:0.5 eV
Left-to-right (Y: Spin Tot, X: Energy)
Figure 5.c 
File: "Fig5c.txt"
File structure: Tab separated YX-YYYX-YX
YX(Measurement) 
Left-to-right (Y: The spectrum from the post-annealed sample, X: Binding energy)
YYYX(TDOS)
Left-to-right (Y: Spin up, Y: Spin down, Y: Spin Tot, X: Energy(X-offset: 5.343 eV) for NixFe3-xO4 (x=1))
YX(Gaussian-broadened TDOS) Broadening:0.5 eV
Left-to-right (Y: Spin Tot, X: Energy)
Figure 5.d 
File: "Fig5d.txt"
File structure: Tab separated YX-YYYX-YX
YX(Measurement) 
Left-to-right (Y: XP spectrum from the post-annealed sample, X: Binding Energy)
YYYX(TDOS)
Left-to-right (Y: Spin up, Y: Spin down, Y: Spin Tot, X: Energy(X-offset: 5.593 eV) for NixFe3-xO4 (x=2))
YX(Gaussian-broadened TDOS) Broadening:0.5 eV
Left-to-right (Y: Spin Tot, X: Energy)
Figure 5.e 
File: "Fig5e.txt"
File structure: Tab separated Y-YY-YY-X
Left-to-right (Y:Fe Total PDOS, Y: Fetet PDOS spin up, Y: Fetet PDOS spin down , Y: Feoct PDOS spin up, Y: Feoct PDOS spin down, X: Energy for for NixFe3-xO4 (x=0)) Gaussian Broadening: 0.2 eV
Figure 5.f 
File: "Fig5f.txt"
File structure: Tab separated Y-YY-YY-YY-X
Left-to-right (Y: Ni and Fe Total PDOS, Y: Nioct PDOS spin up, Y: Nioct PDOS spin down , Y: Fetet PDOS spin up, Y: Fetet PDOS spin down, Y: Feoct PDOS spin up, Y: Feoct PDOS spin down, X: Energy(X-offset: 1.93 eV) for NixFe3-xO4 (x=1)) Gaussian Broadening: 0.2 eV
Figure 5.g 
File: "Fig5g.txt"
File structure: Tab separated Y-YY-YY-X
Left-to-right (Y: Ni and Fe Total PDOS, Y: Nioct PDOS spin up, Y: Nioct PDOS spin down, Y: Fetet PDOS spin up, Y: Fetet PDOS spin down, X: Energy(X-offset: 2.12 eV) for NixFe3-xO4 (x=2)) Gaussian Broadening: 0.2 eV
 
%%% Figure 6 %%%
 
Figure 6.a 
File: "Fig6a.txt"
File structure(Left-to-right): Tab separated Y-Y-Y-X
(Y: 120 ML, Y:50 ML, Y: 10 ML, X: Energy) (X-offset: 2 eV)
Figure 6.b 
File: "Fig6b.txt"
File structure(Left-to-right): Tab separated Y-Y-Y-Y-X
(Y: 120 ML, Y:50 ML, Y: 10 ML, Y:Pristine, X: Ni 2p Energy) 
 
%%% Figure 7 %%%
 
Figure 7.a 
File: "Fig7a.txt"
File structure(Left-to-right): Tab separated Y-Y-Y-Y-X
(Y: 120 ML, Y:50 ML, Y: 10 ML, Y:Pristine, X: Energy) (X-offset: 2.8 eV)
Figure 7.b 
File: "Fig7b.txt"
File structure(Left-to-right): Tab separated Y-Y-Y-Y-X
(Y: 120 ML, Y:50 ML, Y: 10 ML, Y:Pristine, X: Fe 2p Energy) 
 
%%% Figure 8 %%%
 
Figure 8.a 
File: "Fig8a.txt"
File structure(Left-to-right): Tab separated Y-Y-Y-Y-X
(Y: 120 ML, Y:50 ML, Y: 10 ML, Y:Pristine, X: Energy) (X-offset: 1.1 eV)
Figure 8.b 
File: "Fig8b.txt"
File structure(Left-to-right): Tab separated Y-Y-Y-X
(Y: (120 ML-Pristine), Y: (50 ML-Pristine), Y: (10 ML-Pristine), X: Energy) 
 
%%% SUPLLEMENTARY INFORMATION %%%
 
%%% Figure SI3 %%%
 
 File: "FigSI3_pristine.txt, FigSI3_26ML_AG.txt, FigSI3_26ML_PA.txt"
File structure (Left-to-right): XY1-XY2-XY3… XY9-XY10-XY11-XY12 (AG: As-grown, PA: Post-annealed)
XY1 – XY9 (Y: Fit Peak, X: Energy) 
XY10 (Y: Cumulative Fit Peak, X: Energy) 
XY11 (Y: Residue, X: Energy) 
XY12 (Y: Shirley BG Subtracted XPS Measurement, X: Energy) 
 
%%% Figure SI4 %%%
 
Figure SI4.a
 File: "FigSI4_oct.txt"
File structure(Left-to-right): YYYYYY1-YYYYYY2-YYYYYY3… YYYYYY4-X
YYYYYY1 (Y: PDOS eg down, PDOS Tot down, PDOS t2g down, PDOS eg up, PDOS Tot up, PDOS t2g up) Layer: S
YYYYYY2 (Y: PDOS eg down, PDOS Tot down, PDOS t2g down, PDOS eg up, PDOS Tot up, PDOS t2g up) Layer: S-2
YYYYYY3 (Y: PDOS eg down, PDOS Tot down, PDOS t2g down, PDOS eg up, PDOS Tot up, PDOS t2g up) Layer: S-6
YYYYYY4 (Y: PDOS eg down, PDOS Tot down, PDOS t2g down, PDOS eg up, PDOS Tot up, PDOS t2g up) Layer: S-8
X: Energy
Figure SI4.b
 File: "FigSI4_tet.txt"
File structure(Left-to-right): YYYYYY1-YYYYYY2-YYYYYY3… YYYYYY4-X
YYYYYY1 (Y: PDOS eg down, PDOS Tot down, PDOS t2g down, PDOS eg up, PDOS Tot up, PDOS t2g up) Layer: S-1
YYYYYY2 (Y: PDOS eg down, PDOS Tot down, PDOS t2g down, PDOS eg up, PDOS Tot up, PDOS t2g up) Layer: Interstitial Tet
YYYYYY3 (Y: PDOS eg down, PDOS Tot down, PDOS t2g down, PDOS eg up, PDOS Tot up, PDOS t2g up) Layer: S-3
YYYYYY4 (Y: PDOS eg down, PDOS Tot down, PDOS t2g down, PDOS eg up, PDOS Tot up, PDOS t2g up) Layer: S-7
X: Energy
Channeltron positions: 0.00 eV, 0.22 eV, 0.43 eV, 1.29 eV, 1.49 eV and 1.70 eV
 
%%% Figure SI5 %%%
 
Figure SI5.a
File: "FigSI5a_EF.txt, FigSI5a_0p22eV.txt, FigSI5a_0p43eV.txt, FigSI5a_1p29eV.txt, FigSI5a_1p49eV.txt, FigSI5a_1p70eV.txt "
File structure(Left-to-right): Tab separated YXZT
Figure SI5.b
File: "FigSI5b_EF.txt, FigSI5b_0p22eV.txt, FigSI5b_0p43eV.txt, FigSI5b_1p29eV.txt, FigSI5b_1p49eV.txt, FigSI5b_1p70eV.txt "
File structure(Left-to-right): Tab separated YXZT
Figure SI5.c
File: "FigSI5c_EF.txt, FigSI5c_0p22eV.txt, FigSI5c_0p43eV.txt, FigSI5c_1p29eV.txt, FigSI5c_1p49eV.txt, FigSI5c_1p70eV.txt "
File structure(Left-to-right): Tab separated YXZT
 
%%% Figure SI6 %%%
 
Figure SI6.a
File: "FigSI6a_EF.txt, FigSI6a_0p22eV.txt, FigSI6a_0p43eV.txt, FigSI6a_1p29eV.txt, FigSI6a_1p49eV.txt, FigSI6a_1p70eV.txt "
File structure(Left-to-right): Tab separated YXZT
Figure SI6.b
File: "FigSI6b_EF.txt, FigSI6b_0p22eV.txt, FigSI6b_0p43eV.txt, FigSI6b_1p29eV.txt, FigSI6b_1p49eV.txt, FigSI6b_1p70eV.txt "
File structure(Left-to-right): Tab separated YXZT
Figure SI6.c
File: "FigSI6c_EF.txt, FigSI6c_0p22eV.txt, FigSI6c_0p43eV.txt, FigSI6c_1p29eV.txt, FigSI6c_1p49eV.txt, FigSI6c_1p70eV.txt "
File structure(Left-to-right): Tab separated YXZT
 
%%% Figure SI7 %%%
 
Figure SI7.a
File: "FigSI7a.tif"
LEED Image (Energy=20 eV), Sample: Pristine Fe3O4(001)
Figure SI7.b
File: "FigSI7b.tif"
LEED Image (Energy=20 eV), Sample: As-grown 26 ML Ni/Fe3O4(001)
 
Figure SI7.c
File: "FigSI7c.tif"
LEED Image (Energy=20 eV), Sample: Post-annealed 26 ML Ni/Fe3O4(001)
 
%%% Figure SI8 %%%
 
File: "FigSI8_XPS_and_UPS.txt, FigSI8_Fe3O4_DOS.txt, FigSI8_NiFe2O4_DOS.txt, FigSI8_Ni2FeO4_DOS.txt"
Experiment: FigSI8_XPS_and_UPS.txt
File structure(Left-to-right): Tab separated YYX(Mg Ka) YYX(He Ia), where Y are the spectra taken from the pristine and post-annealed sample left to right, respectively, and X donate the binding energies.
DOS (Fe3O4): FigSI8_Fe3O4_DOS.txt 
File structure: YYYX(TDOS) - YX(Gaussian-broadened TDOS) Broadening:0.5 eV
(Y: Spin Tot, Y: Spin up, Y: Spin down, X: Energy) (X-offset: 4.943 eV)
(Y: Spin Tot, X: Energy) 
 
DOS (NiFe2O4): FigSI8_NiFe2O4_DOS.txt 
File structure: YYYX(TDOS) - YX(Gaussian-broadened TDOS) Broadening:0.5 eV
(Y: Spin Tot, Y: Spin up, Y: Spin down, X: Energy) (X-offset: 5.343 eV)
(Y: Spin Tot, X: Energy)
 
DOS (NiFe2O4): FigSI8_Ni2FeO4_DOS.txt 
File structure: YYYX(TDOS) - YX(Gaussian-broadened TDOS) Broadening:0.5 eV
(Y: Spin Tot, Y: Spin up, Y: Spin down, X: Energy) (X-offset: 5.593 eV)
(Y: Spin Tot, X: Energy)
 
%%% Figure SI9 %%%
 
Figure SI9.a
File: "Fig9a.txt"
File structure: YYYYYY1-YYYYYY2-X
YYYYYY1 (Y: PDOS eg down, PDOS Tot down, PDOS t2g down, PDOS eg up, PDOS Tot up, PDOS t2g up) Coordination: Fe_oct
YYYYYY2 (Y: PDOS eg down, PDOS Tot down, PDOS t2g down, PDOS eg up, PDOS Tot up, PDOS t2g up) Coordination: Fe_tet
X: Energy
Figure SI9.b
File: "Fig9b.txt"
File structure: YYYYYY1-YYYYYY2-YYYYYY3-X
YYYYYY1 (Y: PDOS eg down, PDOS Tot down, PDOS t2g down, PDOS eg up, PDOS Tot up, PDOS t2g up) Coordination: Fe_oct
YYYYYY2 (Y: PDOS eg down, PDOS Tot down, PDOS t2g down, PDOS eg up, PDOS Tot up, PDOS t2g up) Coordination: Fe_tet
YYYYYY3 (Y: PDOS eg down, PDOS Tot down, PDOS t2g down, PDOS eg up, PDOS Tot up, PDOS t2g up) Coordination: Ni_oct
X: Energy
Figure SI9.c
File: "Fig9c.txt"
File structure(Left-to-right): YYYYYY1-YYYYYY2-X
YYYYYY1 (Y: PDOS eg down, PDOS Tot down, PDOS t2g down, PDOS eg up, PDOS Tot up, PDOS t2g up) Coordination: Fe_tet
YYYYYY2 (Y: PDOS eg down, PDOS Tot down, PDOS t2g down, PDOS eg up, PDOS Tot up, PDOS t2g up) Coordination: Ni_oct
X: Energy
 
%%% Figure SI10 %%%
 
File: "FigSI10_010.txt,  FigSI10_110.txt, FigSI10_Energy.txt" 
File structure(Left-to-right): YY….YY (FigSI10_010.txt, FigSI10_110.txt) vs. X (FigSI10_Energy.txt)
Parallel momentum range from k=0 Å-1 to k=1.83 Å-1.
Plot type: EDC, Sample: Pristine Fe3O4(001), Crystal directions: [010] and [110]
Note that the data presented in the manuscript were given with a Y-offset.
 
%%% Figure SI11 %%%
 
Figure SI11.a 
File: "Fig SI11a.txt"
File structure(Left-to-right): Tab separated Y-Y-Y-X
(Y: 120 ML, Y:50 ML, Y: 10 ML, X: Energy) (X-offset: 2 eV)
Figure SI11.b 
File: "Fig SI11b.txt"
File structure(Left-to-right): Tab separated Y-Y-Y-Y-X
(Y: 120 ML, Y:50 ML, Y: 10 ML, Y:Pristine, X: Ni 2p Energy)
Figure SI11.c 
File: "FigSI11c.txt"
File structure(Left-to-right): Tab separated Y-Y-Y-Y-X
(Y: 120 ML, Y:50 ML, Y: 10 ML, Y: Pristine, X: Energy) (X-offset: 2.8 eV)
Figure SI11.d 
File: "FigSI11d.txt"
File structure(Left-to-right): Tab separated Y-Y-Y-Y-X
(Y: 120 ML, Y:50 ML, Y: 10 ML, Y:Pristine, X: Fe 2p Energy)
Figure SI11.e 
File: "FigSI11e.txt"
File structure(Left-to-right): Tab separated Y-Y-Y-Y-X
(Y: 120 ML, Y:50 ML, Y: 10 ML, Y: Pristine, X: Energy) (X-offset: 1.1 eV)
Figure SI11.f 
File: "FigSI11f.txt"
File structure(Left-to-right): Tab separated Y-Y-Y-Y-X
(Y: 120 ML, Y:50 ML, Y: 10 ML, Y:Pristine, X: O 1s Energy)