{"id":"W4389297447","doi":"10.21203/rs.3.rs-3689801/v1","title":"Influence of Ca-substituted K-induced cluster defects on the electronic structure and optical properties of KDP crystals","year":2023,"lang":"en","type":"preprint","venue":"Research Square","topic":"Luminescence Properties of Advanced Materials","field":"Materials Science","cited_by":1,"is_retracted":false,"has_abstract":true,"ca_institutions":"Canadian Association of Emergency Physicians","funders":"","keywords":"Density functional theory; Band gap; Materials science; Valence (chemistry); Hybrid functional; Electronic structure; Absorption edge; Cluster (spacecraft); Molecular physics; Chemistry; Crystallography; Optoelectronics; Computational chemistry","routes":{"ca_aff":true,"ca_fund":false,"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":[0.0001014986,0.0001225992,0.0001943378,0.0001185969,0.000231024,0.0003826806,0.0003122027,0.0001753263,0.001408556],"category_scores_gemma":[0.0004291532,0.0001145107,0.0001040961,0.0001623797,0.0002462899,0.0001956988,0.0002215797,0.000271271,0.000109758],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0003525299,"about_ca_system_score_gemma":0.0002327108,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001786302,"about_ca_topic_score_gemma":0.001769483,"domain_scores_codex":[0.9999074,0.000007611663,0.000004663005,0.00001937592,0.00004335649,0.00001761981],"domain_scores_gemma":[0.9998856,0.00004338222,0.00001898326,0.00001179141,0.00002778923,0.00001249655],"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":[0.0004410635,0.00006037584,0.006429534,0.0003563257,0.00004083068,0.0006613472,0.0001626325,0.0116575,0.9683948,0.001963014,0.0006590746,0.009173504],"study_design_scores_gemma":[0.0000252085,0.0002478474,0.00915936,0.00002331285,0.00002490935,0.0002076515,0.000233758,0.03600277,0.9515477,0.0002765755,0.002231784,0.00001907017],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9984925,0.00009810294,0.0003370559,0.00003170665,0.00000787276,0.000003000888,0.00008726538,0.00001624282,0.0009263069],"genre_scores_gemma":[0.9991853,0.00005354045,0.0003674652,0.000006323921,8.922304e-7,0.000004446897,0.00005557989,0.00001021921,0.0003162291],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001786302,"threshold_uncertainty_score":0.004712045,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.06744377012481075,"score_gpt":0.3399073957358753,"score_spread":0.2724636256110646,"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."}}