This readme.txt file was generated on <20230325> by Recommended citation for the data: Nair, Sreejith T; Yang, Zhifei; Lee, Dooyong; Guo, Silu; Sadowski, Jerzy T; Johnson, Spencer; Saboor, Abdul; Li, Yan; Zhou, Hua; Comes, Ryan B; Jin, Wencan; Mkhoyan, Andre K; Janotti, Anderson; Jalan, Bharat. (2023). Structural and chemical characterization data for Ir and Ru metal/metal-oxide thin films showing strain dependence of metal oxidation. Retrieved from the Data Repository for the University of Minnesota, https://doi.org/10.13020/9wm7-x981. ------------------- GENERAL INFORMATION ------------------- 1. Title of Dataset Structural and chemical characterization of Ir/IrO2 and Ru/RuO2 thin films 2. Author Information Name:Sreejith Nair Institution: University of Minnesota, Twin Cities, Minnesota Email: nair0074@umn.edu ORCID: Name: Zhifei Yang Institution: University of Minnesota, Twin Cities, Minnesota Email: yang7001@umn.edu ORCID: Name: Dooyong Lee Institution: University of Minnesota, Twin Cities, Minnesota Email: leedooyong88@gmail.com ORCID: Name: Silu Guo Institution: University of Minnesota, Twin Cities, Minnesota Email: guo00208@umn.edu ORCID: Name: Jerzy T. Sadowski Institution: Brookhaven National Laboratory, Upton, NewYork Email: sadowski@bnl.gov ORCID: Name: Spencer Johnson Institution: Auburn University, Auburn, Alabama Email: shj0005@auburn.edu ORCID: Name: Abdul Saboor Institution: University of Delaware, Newark, Delaware Email: asaboor@udel.edu ORCID: Name: Yan Li Institution: Argonne National Laboratory, Lemont, Illinois Email: yan.li@anl.gov ORCID: Name: Hua Zhou Institution: Argonne National Laboratory, Lemont, Illinois Email: hzhou@anl.gov ORCID: Name: Ryan B. Comes Institution: Auburn University, Auburn, Alabama Email: ryan.comes@auburn.edu ORCID: Name: Wencan Jin Institution: Auburn University, Auburn, Alabama Email: wzj0029@auburn.edu ORCID: Name: K. Andre Mkhoyan Institution: University of Minnesota, Twin Cities, Minnesota Email: mkhoyan@umn.edu ORCID: Name: Anderson Janotti Institution: University of Delaware, Newark, Delaware Email: janotti@udel.edu ORCID: Name: Bharat Jalan Institution: University of Minnesota, Twin Cities, Minnesota Email: bjalan@umn.edu ORCID: 3. Date published or finalized for release: 03/14/2023 4. Date of data collection (single date, range, approximate date) May 2021-June 2022 5. Geographic location of data collection (where was data collected?): University of Minnesota, Auburn University, Brookhaven National Lab, Argonne National Lab 6. Information about funding sources that supported the collection of the data: Funded by NSF MRSEC, DOE and AFOSR 7. Overview of the data (abstract): The data includes source files for the structural and chemical characterization of Ir/IrO2 and Ru/RuO2 thin films used to demonstrate the strain effect on metal oxidation formation energy in the article titled " Engineering Metal Oxidation using Epitaxial Strain". -------------------------- SHARING/ACCESS INFORMATION -------------------------- 1. Licenses/restrictions placed on the data: Attribution-NonCommercial-NoDerivs 3.0 United States 2. Links to publications that cite or use the data: 3. Was data derived from another source? If yes, list source(s): 4. Terms of Use: Data Repository for the U of Minnesota (DRUM) By using these files, users agree to the Terms of Use. https://conservancy.umn.edu/pages/drum/policies/#terms-of-use --------------------- DATA & FILE OVERVIEW --------------------- 1. File List for Main Text Figures Figure 1: A. Filename: Fig1_source data_XRD_XPS.xlsx Short description: The files contains (1) on-axis X-ray diffraction scans for different thicknesses of IrO2 films on TiO2 (110) substrate for Fig 1A (2) Out of plane lattice parameter of the IrO2 films as a function of thickness as shown in inset of Fig 1A (3) X-ray Photoelectron Spectroscopy of Ir and IrO2 regions on the film surface plotted as Intensity vs binding energy Figure 2: A. Filename: Fig2_source data_XRD.xslx Short description: The file contains on-axis X-ray diffraction scans for different thicknesses of IrO2 films on different orientations of TiO2 substrate for Fig 2B and Fig 2F B. Filename: Fig2E_AFM_5nm IrO2(110).spm Short description: Raw data for Atomic Force Microscopy of 5 nm IrO2 film grown on TiO2 (110) substrate C. Filename: Fig2D_AFM_5.5nm IrO2(101).spm Short description: Raw data for Atomic Force Microscopy of 5.5 nm IrO2 film grown on TiO2 (101) substrate D. Filename: Fig2C_AFM_7nm IrO2(001).spm Short description: Raw data for Atomic Force Microscopy of 7 nm IrO2 film grown on TiO2 (001) substrate E. Filename: Fig2I_AFM_21nm IrO2 (110).spm Short description: Raw data for Atomic Force Microscopy of 21 nm IrO2 film grown on TiO2 (110) substrate F. Filename: Fig2H_AFM_22nm IrO2 (101).spm Short description: Raw data for Atomic Force Microscopy of 22 nm IrO2 film grown on TiO2 (101) substrate G. Filename: Fig2G_AFM_26nm IrO2 (001).spm Short description: Raw data for Atomic Force Microscopy of 26 nm IrO2 film grown on TiO2 (110) substrate Figure 3: A: Fig3H_EDX_linescan.xls Short description: Raw data for elemental distribution of Ir, Ti and O elements across the film-substrate interfere for a 26nm IrO2 (001) film grown on TiO2 (001) substrate Figure 4: A: Fig4A_source data_XRD.xlsx Short description: The file contains on-axis X-ray diffraction scans for IrO2 films on TiO2 (110) substrates shown at two different oxygen pressures shown in Fig 4A. B: Fig4B_inset_AFM.spm Short description: Raw data for Atomic Force Microscopy of 19 nm IrO2 film grown on TiO2 (110) substrate B: Fig4C_inset_AFM.spm Short description: Raw data for Atomic Force Microscopy of 21 nm IrO2 film grown on TiO2 (110) substrate Figure 5: A: Fig5_source data_formation enthalpy vs strain.xlsx Short description: The file contains DFT calculated formation enthalpy for IrO2 with different strain states grown on different substrates. The formalism behind the calculations can be found in the main text and methods section of the paper. Supplementary Figures: Figure S1: A. Filename: FigS1_source data.xlsx Short description: The files contains data for Fig S1 (A,C) Crystal Truncation Rod (CTR) scattering intensity along specular and off-specular reflections of 5 and 26 nm IrO2 (110) films performed at the Argonne National Lab beamline. (B) Measured and Fitted X-ray reflectivity intensity for 5 nm IrO2 film (D) Phi scans around the IrO2 (202) and Ir (200) peaks to determine the epitaxial relationship Figure S5: A. Filename: FigS5_source data_quantum oscillations.xlsx Short description: Raw data for resistivity as a function of temperature and magnetoresistance measurement at 1.8 Kelvin. Figure S7: A. Filename: FigS7_source data_film_rocking curve.xlsx Short description: X-ray diffraction film rocking curves around the (220), (202) and (002) film peaks of the IrO2 (110), IrO2 (101) and IrO2 (001) films respectively. Figure S10: A: Filename: FigS10_source data_XRD_XPS_Resistivity.xlsx Short description: The file contains source data for Fig S10 (A) X-ray diffraction on-axis 2theta-omega scan for Ir metal film grown on c-sapphire susbtrate. (inset to A) Resistivity of the said Ir film measured as a function of temperature (B) Measured XPS Ir4f intensity vs binding energy calibrated against the carbon 1s peak Figure S11: A: Filename: FigS11__XRD_phiscan.xlsx Short description: The file contains source data for Fig S11 where X-ray diffraction on-axis 2theta-omega scan was performed for RuO2 and Ru metal film grown on TiO2 (110) and c-sapphire susbtrate respectively. (inset) phi scan around the (-2114) asymmetric peak of Ru grown on c-Al2O3 confirming the six fold symmetry Figure S12: A: Filename: FigS12_XRD_asgrown_annealed.xlsx Short description: The file contains source data for Fig S12 where X-ray diffraction on-axis 2theta-omega scan was performed on as grown and oxygen annealed IrO2 (110) films. -------------------------- METHODOLOGICAL INFORMATION -------------------------- 1. Description of methods used for collection/generation of data: A: X-ray diffraction (XRD): Symmetric 2theta-omega, x-ray reflectivity and phi scans around asymmetric peaks were primarily performed using a Rigaku Smartlab XE. Crystal Truncation Rod (CTR) and some high resolution synchrotron XRD measurements were performed at the beamline of the Advances Photon Source at Argonne National Laboratory. B: Atomic Force Microscopy (AFM): AFM was performed in the PeakFoce QNM mode on a Bruker multimode AFM. C: Energy Dispersive X-ray spectrscopy (EDX): EDX was performed in a FEI Titan G2 60–300 (S)TEM microscope equipped with a CEOS DCOR probe corrector, monochromator, and a super-X energy dispersive X-ray (EDX) spectrometer. D: Electrical Transport: Electrical properties were measured using a Quantum Design Dynacool PPMS and Al wire bonded contacts were used in a four-point van der Pauw configuration. The measured resistance data (as a function of temperature and/or magnetic field) along two orthogonal directions of the sample was used to caluclate the sheet resistance and resistivity of the samples. E: X-ray Photoelectron Spectroscopy (XPS): The spatially resolved XPS was performed in synchrotron facility of Brookhaven National Laboratory within a photon probe energy of 250 eV. 2. Methods for processing the data: A: XRD: Data from the XRD measurment were plotted as obtained. In some cases, for better visualization, data were smoothed using adjacent averaging and/or normalized between 0 and 1. B: AFM: AFM raw data was processed using "Gwyddion" software to generate the topography colour map shown in the manuscript. C: EDX: EDX elemental maps were obtained and quantified via Bruker Esprit software. D: Electrical Transport: No data processing was required except for calculating different parameters using physical equations. Only the magnetoresistance data shown in Fig S5B was smoothed using a low-pass FFT filter (using Origin software) to eliminate high frequency noise from the data. FFT amplitude of the oscillation data in Fig S5B (shown as inset of FIg S5B) was also calculated using in-built Origin function. E: XPS: XPS data was analysed using CASA XPS software and the chemical identity was assigned using relevant values from litertaure for Ir 4f peaks. 3. Instrument- or software-specific information needed to interpret the data: None. 4. Standards and calibration information, if appropriate: 5. Environmental/experimental conditions: 6. Describe any quality-assurance procedures performed on the data: 7. People involved with sample collection, processing, analysis and/or submission: All authors