TY - GEN A1 - Naik, Aakash Ashok A1 - Ertural, Christina A1 - Dhamrait, Nidal A1 - Benner, Phillip A1 - George, Janine T1 - Quantum-Chemical Bonding Database (Unprocessed data : Part 6) N2 - This data is associated with the manuscript "A Quantum-Chemical Bonding Database for Solid-State Materials." Refer to mpids.txt to see data related to which compounds are available in the tar file. (mp-xxx refer to Materials Project ID) KW - Bonding analysis KW - Automation KW - Materials Informatics KW - Computational Chemistry KW - Database PY - 2023 DO - https://doi.org/10.5281/zenodo.7852808 PB - Zenodo CY - Geneva AN - OPUS4-57446 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Naik, Aakash Ashok A1 - Ertural, Christina A1 - Dhamrait, Nidal A1 - Benner, Phillip A1 - George, Janine T1 - Quantum-Chemical Bonding Database (Unprocessed data : Part 7) N2 - This data is associated with the manuscript "A Quantum-Chemical Bonding Database for Solid-State Materials." Refer to mpids.txt to see data related to which compounds are available in the tar file. (mp-xxx refer to Materials Project ID) KW - Bonding analysis KW - Automation KW - Materials Informatics KW - Computational Chemistry KW - Database PY - 2023 DO - https://doi.org/10.5281/zenodo.7852820 PB - Zenodo CY - Geneva AN - OPUS4-57447 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Naik, Aakash Ashok A1 - Ertural, Christina A1 - Dhamrait, Nidal A1 - Benner, Phillip A1 - George, Janine T1 - Quantum-Chemical Bonding Database (Unprocessed data : Part 8) N2 - This data is associated with the manuscript "A Quantum-Chemical Bonding Database for Solid-State Materials." Refer to mpids.txt to see data related to which compounds are available in the tar file. (mp-xxx refer to Materials Project ID) KW - Bonding analysis KW - Automation KW - Materials Informatics KW - Computational Chemistry KW - Database PY - 2023 DO - https://doi.org/10.5281/zenodo.7852823 PB - Zenodo CY - Geneva AN - OPUS4-57448 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Arnold, M. A1 - Katzmann, J. A1 - Naik, Aakash Ashok A1 - Görne, A. L. A1 - Härtling, Thomas A1 - George, Janine A1 - Schuster, C. T1 - Investigations on electron beam irradiated rare-earth doped SrF2 for application as low fading dosimeter material: Evidence for and DFT simulation of a radiation-induced phase N2 - A recent approach to measure electron radiation doses in the kGy range is the use of phosphors with an irradiation dose-dependent luminescence decay time. However, the applicability of the previously investigated material NaYF4:Yb3+,Er3+ is limited as it shows pronounced fading. Therefore, in this work, a modified SrF2 synthesis is presented that results in SrF2 nanoparticles codoped with Yb and either Er, Hm, or Tm. To assess their suitability as dosimeter material, dose response, as well as its degree of fading over 50 up to 140 days after irradiation were measured. Fading rates as small as 5% in SrF2:Er,Yb and 4% in SrF2:Ho,Yb were derived, which are comparable to established dosimeter materials. A combination of spectroscopy, diffraction and DFT calculations was used to elucidate the effect of irradiation, pointing towards the formation of a secondary phase of Yb2+ that we predict could be Yb2OF2. This irreversible formation of a secondary phase is considered to be the explanation for the low fading behavior in SrF2-based phosphors compared to NaYF4:Yb, Er, a highly attractive feature for electron beam dosimetry. KW - DFT KW - Structure prediction PY - 2022 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-554115 DO - https://doi.org/10.1039/D2TC01773C SN - 2050-7526 VL - 10 IS - 32 SP - 11579 EP - 11587 PB - RSC CY - London AN - OPUS4-55411 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - George, Janine A1 - Naik, Aakash Ashok T1 - DFT raw data for "Investigations on electron beam irradiated rare-earth doped SrF2 for application as low fading dosimeter material: Evidence for and DFT simulation of a radiation-induced phase" N2 - DFT raw data for the publication https://doi.org/10.1039/D2TC01773C It includes all predicted structures, the structure optimizations and the phonon computations in VASP format. Phonon computations were performed with the finite displacement method. KW - DFT KW - Phonons KW - Structure prediction PY - 2022 DO - https://doi.org/10.5281/zenodo.5942729 PB - Zenodo CY - Geneva AN - OPUS4-55417 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER -