{"id":"W4396852108","doi":"10.1021/acs.jpcc.4c01524","title":"Substitutional Cu Doping at Ca and Nb Sites in Ba<sub>3</sub>CaNb<sub>2</sub>O<sub>9</sub> Toward Improved Photoactivity–A First-Principles HSE06 Study","year":2024,"lang":"en","type":"article","venue":"The Journal of Physical Chemistry C","topic":"Electronic and Structural Properties of Oxides","field":"Materials Science","cited_by":1,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Alberta; University of Calgary","funders":"National Research Council Canada; Natural Sciences and Engineering Research Council of Canada","keywords":"Doping; Materials science; Optoelectronics","routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":false},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.000303241,0.0002259791,0.0003906003,0.0001785225,0.0003631723,0.0004337714,0.0005029327,0.0003944825,0.001251155],"category_scores_gemma":[0.0002115795,0.0001943471,0.0002666746,0.0002146447,0.0003419709,0.0003120298,0.0002719209,0.0003261661,0.0001721912],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0005291856,"about_ca_system_score_gemma":0.0004539497,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.003199463,"about_ca_topic_score_gemma":0.007253814,"domain_scores_codex":[0.9999212,0.00001379657,0.000001725551,0.000005532797,0.00003648468,0.00002129052],"domain_scores_gemma":[0.9999449,0.00001955458,0.000008774378,0.000006961934,0.00001250655,0.000007161712],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.000854698,0.0006323096,0.004242622,0.002177192,0.0001486779,0.0007606378,0.0004177191,0.334706,0.5245109,0.07989395,0.003698664,0.04795668],"study_design_scores_gemma":[0.0001815723,0.000590055,0.002267108,0.00009757859,0.00007976438,0.0001468066,0.0003162944,0.8470043,0.1328633,0.007900091,0.008507763,0.00004538869],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9768841,0.001321148,0.008004537,0.0003647319,0.00006351232,0.00003034088,0.0001042308,0.00007407131,0.01315348],"genre_scores_gemma":[0.9885626,0.0009570767,0.008837781,0.00006938617,0.000008195497,0.00003354061,0.00007079903,0.00003151537,0.001429157],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.003199463,"threshold_uncertainty_score":0.006361663,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01702674516918548,"score_gpt":0.2361754731799137,"score_spread":0.2191487280107282,"validation_status":"score_only:v0-immature-baseline","note":"Baseline scores from an immature model (maturity gate not passed). Scores rank; they never assert a category."}}