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oai:figshare.com:article/34057005 2026-10-04T06:22:49Z category_30160 item_type_3 month_year_10_2026

Source data for "Competing effects of free-carrier screening on electron-phonon coupling and phonons in doped polar materials from first principles" 凯乐 米 (25302690) Condensed matter characterisation technique development KTaO3 (KTO) BaHfO 3 h-BN crystals <p dir="ltr">Numerical source data underlying Figures 1–8 of "Competing effects of free-carrier screening on electron-phonon coupling and phonons in doped polar materials from first principles". The archive figdata.zip contains 203 numerical data files, including 93 CSV tables, organized into 29 panel directories (Fig1/a–c, Fig2/a–b, Fig3/a–d, Fig4/a–b, Fig5/a–f, Fig6/a–d, Fig7/a–d, and Fig8/a–d).</p><p dir="ltr"><br></p><p dir="ltr">The data cover electron-phonon coupling and phonon dispersions in KTaO3, mobility in KTaO3 and BaHfO3, separate coupling-screening and phonon-renormalization controls, mode-resolved scattering-rate ratios and transport weights, retarded-cumulant spectral functions in KTaO3, and electron-phonon coupling, phonons, and hole transport in monolayer h-BN. Each panel directory contains its numerical tables and, where applicable, original numerical inputs or native HDF5/NumPy data in the raw subdirectory. The spectral and transport HDF5 files are selected numerical subsets for the configurations used in the figures. Units are specified in CSV column headers and native data fields where available. Historical filenames with the bfo prefix refer to BaHfO3.</p><p dir="ltr"><br></p><p dir="ltr">Version 2 updates Figure 7 using a consistent common-Wannier-centre phase in long-range electron-phonon subtraction and restoration. This is a common-centre overlap approximation. Figures 1–6 are unchanged. Figure 7(c) contains hole mobilities at 300 and 800 K. Figures 7(a,b) use 158 K, electronic k=K, and the q path -K–Gamma–(M-K). Figure 7(d) uses 300 K and a hole density of 1e12 cm^-2, with transport weights from the same calculations as the mobility. Both weights share a common maximum normalization. Scattering rates use a uniform 500 x 500 x 1 q grid, 10 meV energy bins, and median and 10th–90th percentile statistics. The transport window is defined by a 1% threshold relative to the common maximum. An independent screened DFPT coupling benchmark at 158 K and 1e12 cm^-2 retains a maximum local relative difference of 10.9%; this update does not remove that quantitative limitation.</p><p dir="ltr"><br></p><p dir="ltr">Version 3 adds the numerical data underlying Figure 8, while retaining Figures 1–7 unchanged from version 2. At 300 K and electron densities of 1e18, 1e19, and 1e20 cm^-3, Figure 8(a) gives the inverse dielectric response and Figure 8(b) the highest-optical-branch coupling of KTaO3 near Gamma along M–Gamma–R. Figure 8(c,d) give KTaO3 and BaHfO3 mobilities without free-carrier screening, with static screening, and with frequency-dependent coupling at fixed statically screened phonons. CSV tables, supporting numerical HDF5/ephmat/cond outputs, and a Fig8 data dictionary are included. No plotting scripts or figure images are included.</p> 2026-10-04T06:22:49Z Dataset Dataset 10.6084/m9.figshare.34057005.v3 https://figshare.com/articles/dataset/Source_data_for_Competing_effects_of_free-carrier_screening_on_electron-phonon_coupling_and_phonons_in_doped_polar_materials_from_first_principles_/34057005 CC BY 4.0