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Surface electronic structure of Ni-doped Fe$_3$O$_4$(001)

The main data analysis was done with Wavemetrics Igor Pro 7.08 using user-defined macros. General RemarksThe 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)/0.99913where 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.bThe high symmetry points:|ΓL|= √3π/a|ΓX|= 2π/a|ΓW|= √5π/a |ΓK|= √3π/2a|ΓU|= √3π/2a Figure 1.cThe SBZ boundaries for the bulk and reconstructed cell:|ΓX|bulk= √2π/a |ΓX|rec= π/a Figure 1.dFile: "Fig1d.tiff" LEED Image (Energy=20 eV)Figure 1.eFile: "Fig1e.txt" File structure(Left-to-right): Tab separated YXZTThe Fermi surface of a pristine Fe3O4(001), excitation: He Ia (21.22 eV)Figure 1.fFile: "Fig1f.txt" File structure(Left-to-right): Tab separated YXZTThe 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 YXZTThe 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 YXZTThe 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 YXZTThe 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 YXZTThe 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-eFile: "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-YXYX(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 eVLeft-to-right (Y: Spin Tot, X: Energy)Figure 5.c File: "Fig5c.txt"File structure: Tab separated YX-YYYX-YXYX(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 eVLeft-to-right (Y: Spin Tot, X: Energy)Figure 5.d File: "Fig5d.txt"File structure: Tab separated YX-YYYX-YXYX(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 eVLeft-to-right (Y: Spin Tot, X: Energy)Figure 5.e File: "Fig5e.txt"File structure: Tab separated Y-YY-YY-XLeft-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 eVFigure 5.f File: "Fig5f.txt"File structure: Tab separated Y-YY-YY-YY-XLeft-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 eVFigure 5.g File: "Fig5g.txt"File structure: Tab separated Y-YY-YY-XLeft-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-XYYYYYY1 (Y: PDOS eg down, PDOS Tot down, PDOS t2g down, PDOS eg up, PDOS Tot up, PDOS t2g up) Layer: SYYYYYY2 (Y: PDOS eg down, PDOS Tot down, PDOS t2g down, PDOS eg up, PDOS Tot up, PDOS t2g up) Layer: S-2YYYYYY3 (Y: PDOS eg down, PDOS Tot down, PDOS t2g down, PDOS eg up, PDOS Tot up, PDOS t2g up) Layer: S-6YYYYYY4 (Y: PDOS eg down, PDOS Tot down, PDOS t2g down, PDOS eg up, PDOS Tot up, PDOS t2g up) Layer: S-8X: EnergyFigure SI4.b File: "FigSI4_tet.txt"File structure(Left-to-right): YYYYYY1-YYYYYY2-YYYYYY3… YYYYYY4-XYYYYYY1 (Y: PDOS eg down, PDOS Tot down, PDOS t2g down, PDOS eg up, PDOS Tot up, PDOS t2g up) Layer: S-1YYYYYY2 (Y: PDOS eg down, PDOS Tot down, PDOS t2g down, PDOS eg up, PDOS Tot up, PDOS t2g up) Layer: Interstitial TetYYYYYY3 (Y: PDOS eg down, PDOS Tot down, PDOS t2g down, PDOS eg up, PDOS Tot up, PDOS t2g up) Layer: S-3YYYYYY4 (Y: PDOS eg down, PDOS Tot down, PDOS t2g down, PDOS eg up, PDOS Tot up, PDOS t2g up) Layer: S-7X: EnergyChanneltron positions: 0.00 eV, 0.22 eV, 0.43 eV, 1.29 eV, 1.49 eV and 1.70 eV %%% Figure SI5 %%% Figure SI5.aFile: "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 YXZTFigure SI5.bFile: "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 YXZTFigure SI5.cFile: "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.aFile: "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 YXZTFigure SI6.bFile: "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 YXZTFigure SI6.cFile: "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.aFile: "FigSI7a.tif"LEED Image (Energy=20 eV), Sample: Pristine Fe3O4(001)Figure SI7.bFile: "FigSI7b.tif"LEED Image (Energy=20 eV), Sample: As-grown 26 ML Ni/Fe3O4(001) Figure SI7.cFile: "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.txtFile 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.aFile: "Fig9a.txt"File structure: YYYYYY1-YYYYYY2-XYYYYYY1 (Y: PDOS eg down, PDOS Tot down, PDOS t2g down, PDOS eg up, PDOS Tot up, PDOS t2g up) Coordination: Fe_octYYYYYY2 (Y: PDOS eg down, PDOS Tot down, PDOS t2g down, PDOS eg up, PDOS Tot up, PDOS t2g up) Coordination: Fe_tetX: EnergyFigure SI9.bFile: "Fig9b.txt"File structure: YYYYYY1-YYYYYY2-YYYYYY3-XYYYYYY1 (Y: PDOS eg down, PDOS Tot down, PDOS t2g down, PDOS eg up, PDOS Tot up, PDOS t2g up) Coordination: Fe_octYYYYYY2 (Y: PDOS eg down, PDOS Tot down, PDOS t2g down, PDOS eg up, PDOS Tot up, PDOS t2g up) Coordination: Fe_tetYYYYYY3 (Y: PDOS eg down, PDOS Tot down, PDOS t2g down, PDOS eg up, PDOS Tot up, PDOS t2g up) Coordination: Ni_octX: EnergyFigure SI9.cFile: "Fig9c.txt"File structure(Left-to-right): YYYYYY1-YYYYYY2-XYYYYYY1 (Y: PDOS eg down, PDOS Tot down, PDOS t2g down, PDOS eg up, PDOS Tot up, PDOS t2g up) Coordination: Fe_tetYYYYYY2 (Y: PDOS eg down, PDOS Tot down, PDOS t2g down, PDOS eg up, PDOS Tot up, PDOS t2g up) Coordination: Ni_octX: 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)

ShareScore

32/100

Overall dataset sharing score

Score breakdown

These five areas show where the dataset supports — or may limit — practical reuse.

Stewardship: 4
Harmonization: 4
Access: 16
Reuse readiness: 8
Engagement: 0