{"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":"codex-gemma-dda1882f352a","candidate_categories":["metaepi_narrow"],"consensus_categories":[],"category_scores_codex":[0.0007722735,0.0004492139,0.0006408768,0.00005911186,0.000382225,0.0002374457,0.0005830057,0.0001243424,0.00002662242],"category_scores_gemma":[0.0002259957,0.0003021304,0.0002325759,0.0002513154,0.0004723273,0.0005960649,0.0003847868,0.0008799811,0.00002490631],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0005771471,"about_ca_system_score_gemma":0.0003083242,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00004888646,"about_ca_topic_score_gemma":0.0001312295,"domain_scores_codex":[0.9973515,0.0001424968,0.0006594287,0.0004756692,0.0007025831,0.0006683813],"domain_scores_gemma":[0.9984663,0.0005040685,0.0003297808,0.0003210379,0.0001538425,0.0002249437],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0004735488,0.0001826612,0.0002347593,0.0003006222,0.00009865341,0.00006596427,0.001017017,0.001210982,0.9957538,0.00002459169,0.00005371884,0.0005837125],"study_design_scores_gemma":[0.0007614092,0.0002628799,0.002537248,0.0002668135,0.0001381699,0.0002267969,0.0003013035,0.006913943,0.9875544,0.0006363341,0.00002642466,0.000374265],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9976131,0.00129374,0.00002476031,0.0004707238,0.000159518,0.0002672153,0.00002946572,0.00005139324,0.00009010069],"genre_scores_gemma":[0.9988843,0.0002267593,0.00001758271,0.00004296043,0.0007593991,0.00001508569,0.000006354267,0.00003623718,0.0000113127],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.008199356,"threshold_uncertainty_score":0.9999431,"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."}}