{"id":"W2607292732","doi":"10.1139/cjp-2016-0364","title":"First principle calculations on structural, electronic, and magnetic properties of Cd<i>M</i>As<sub>2</sub> (<i>M</i> = Sc, Ti, V) chalcopyrites","year":2017,"lang":"en","type":"article","venue":"Canadian Journal of Physics","topic":"Chalcogenide Semiconductor Thin Films","field":"Engineering","cited_by":2,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"","keywords":"Magnetic moment; Physics; Density functional theory; Condensed matter physics; Ferromagnetism; Spin polarization; Fermi level; Ternary operation; Electronic structure; Formula unit; Chalcopyrite; Electronic band structure; Density of states; Fermi energy; Crystallography; Electron; Chemistry; Crystal structure; Quantum mechanics; Copper","routes":{"ca_aff":false,"ca_fund":false,"ca_venue":true,"about_ca":false,"invisible_to_affiliation_only":true},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0004079706,0.0006894509,0.001207035,0.0006013781,0.001023694,0.0006361618,0.001315198,0.001529237,0.004880202],"category_scores_gemma":[0.0008495301,0.0005925987,0.0008036842,0.0006310233,0.00074972,0.0005708843,0.0004547841,0.000714223,0.0004409333],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001071864,"about_ca_system_score_gemma":0.001166574,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.007719622,"about_ca_topic_score_gemma":0.01265311,"domain_scores_codex":[0.9998242,0.0000542793,0.000003995046,0.000007719718,0.00006310997,0.00004673709],"domain_scores_gemma":[0.9994431,0.0002728134,0.00004726791,0.00005682469,0.0001302116,0.00004971724],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0002528607,0.0001489534,0.002196296,0.0004678437,0.00009457747,0.0006653627,0.0001157762,0.9520262,0.01009521,0.02401424,0.002007287,0.00791534],"study_design_scores_gemma":[0.00007226592,0.00007708522,0.001281583,0.0000161584,0.00001584548,0.00005217768,0.00006895636,0.9936055,0.001455121,0.002927061,0.0004174578,0.00001085037],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9554998,0.0004872785,0.01763437,0.0005372913,0.00003831365,0.0001109188,0.0007897486,0.0003040611,0.02459824],"genre_scores_gemma":[0.9841115,0.00027028,0.01057976,0.0001522891,0.00001975421,0.0002315722,0.0006337113,0.00009584217,0.003905255],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.007719622,"threshold_uncertainty_score":0.01632589,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01496911384102004,"score_gpt":0.2062842023073616,"score_spread":0.1913150884663415,"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."}}