{"id":"W2945373645","doi":"10.1002/asia.201900597","title":"Density Functional Theory Calculations Revealing Metal‐like Band Structures and Work Function Variation for Ultrathin Gallium Arsenide (111) Surface Layers","year":2019,"lang":"en","type":"article","venue":"Chemistry - An Asian Journal","topic":"Surface and Thin Film Phenomena","field":"Physics and Astronomy","cited_by":37,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Toronto","funders":"Ministry of Science and Technology, Taiwan","keywords":"Density functional theory; Gallium arsenide; Fermi level; Electronic band structure; Materials science; Condensed matter physics; Band gap; Work function; Electronic structure; Band bending; Density of states; Semimetal; Electron; Molecular physics; Chemistry; Metal; Physics; 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":[0.000339618,0.0005061277,0.0005680145,0.0007141553,0.0006728583,0.0006022642,0.0009554952,0.0009062962,0.003615747],"category_scores_gemma":[0.0004847053,0.0003245896,0.0008328712,0.0006018996,0.0003864047,0.00033923,0.0003576516,0.0005371202,0.0002570922],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0008472985,"about_ca_system_score_gemma":0.0006046696,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.007300307,"about_ca_topic_score_gemma":0.008894276,"domain_scores_codex":[0.9998592,0.00003274767,0.000005579782,0.000009014587,0.00004494039,0.00004850816],"domain_scores_gemma":[0.9997668,0.0001221859,0.00001879403,0.00002171056,0.00005220645,0.00001835932],"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":[0.0002352882,0.0001644797,0.005860604,0.0004903576,0.0001897492,0.001015249,0.000203541,0.9192436,0.02543747,0.03548898,0.002601851,0.009068849],"study_design_scores_gemma":[0.00004001527,0.00006982142,0.003071643,0.00002541251,0.00002322736,0.00004471764,0.0001366887,0.9907315,0.002486113,0.002957536,0.0003973936,0.00001577927],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9818367,0.000374556,0.006307505,0.0003248692,0.00003102879,0.00002710561,0.0006403875,0.0001334104,0.01032442],"genre_scores_gemma":[0.9938627,0.0001985784,0.00412958,0.00006182095,0.000007454083,0.00005705955,0.0007328629,0.00002592814,0.0009240506],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.007300307,"threshold_uncertainty_score":0.01451564,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01059453470307115,"score_gpt":0.2169690594120298,"score_spread":0.2063745247089586,"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."}}