{"id":"W2754777549","doi":"10.1139/cjp-2017-0257","title":"Investigation of the structural and electronic properties of CdS under high pressure: an ab initio study","year":2017,"lang":"en","type":"article","venue":"Canadian Journal of Physics","topic":"Chalcogenide Semiconductor Thin Films","field":"Engineering","cited_by":22,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"","keywords":"Bulk modulus; Ab initio; Density functional theory; Lattice constant; Orthorhombic crystal system; Wurtzite crystal structure; Thermodynamics; Ab initio quantum chemistry methods; Electronic structure; Hydrostatic pressure; Enthalpy; Space group; Physics; Phase transition; Condensed matter physics; Crystallography; Crystal structure; Chemistry; X-ray crystallography; Hexagonal crystal system; Quantum mechanics; Molecule","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":[0.0001475707,0.0003329145,0.000403693,0.0003684735,0.0007364482,0.0003037769,0.0005727578,0.0005409915,0.001652358],"category_scores_gemma":[0.0004212395,0.0002807677,0.0003159109,0.0005332645,0.0006313328,0.0004784541,0.0002765312,0.000425539,0.0001557466],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0004975243,"about_ca_system_score_gemma":0.0004000501,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.003950027,"about_ca_topic_score_gemma":0.003114372,"domain_scores_codex":[0.9998925,0.00001270725,0.000002851752,0.00001016997,0.00006260873,0.00001916467],"domain_scores_gemma":[0.9998253,0.00009040475,0.00001662765,0.0000184635,0.00003857898,0.00001053674],"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":[0.0006811979,0.0005382715,0.02459887,0.001975116,0.0003120667,0.004234098,0.0009727291,0.4606617,0.4382183,0.03768115,0.001706768,0.02841972],"study_design_scores_gemma":[0.0001771656,0.0007501053,0.02483259,0.00005045335,0.0000855476,0.0005417794,0.0003476653,0.8633286,0.1031107,0.00391709,0.002800681,0.00005764822],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9943653,0.0003726482,0.001604933,0.00009512871,0.000008727181,0.00001210694,0.0001110851,0.0000474497,0.003382478],"genre_scores_gemma":[0.997901,0.0003609771,0.001227245,0.00001354296,0.00001154315,0.00001377106,0.0001337327,0.00001086154,0.0003273354],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.003950027,"threshold_uncertainty_score":0.007854104,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.03514280588503092,"score_gpt":0.2111700769721218,"score_spread":0.1760272710870909,"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."}}