{"paper":{"title":"Effects of the choice of the exchange-correlation functional on high-temperature superconductivity predictions in covalent-cage M(BN)5 family","arxiv_id":"2610.18171","primary_cat":"cond-mat.supr-con","submitted_at":"2026-10-13T11:16:19+00:00","version_compiled":"v1"},"notice":"Every quoted sentence is the authors' text from the arXiv listing abstract. Labels and probabilities are the outputs of classifier-1.13.0 on the question bank abstract-p1-20260923, exactly as returned. 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effects using high-throughput first-principles calculations.","hedge":{"p":1.0,"label":"asserted"},"own_p":0.97,"main_claim_p":0.06,"quantitative":false,"quantitative_p":0.06,"role_probabilities":{"gap":0.0,"method":0.25,"result":0.0,"background":0.0,"limitation":0.0,"future_work":0.0,"contribution":0.75,"interpretation":0.0}},{"i":2,"p":0.9,"id":"s2","own":true,"role":"result","text":"We found that the metallic covalent bonds responsible for superconductivity exhibit anomalously high sensitivity to functional selection uncertainty, distinguishing them from conventional superconductors mediated by metallic bonding.","hedge":{"p":1.0,"label":"asserted"},"own_p":0.94,"main_claim_p":0.44,"quantitative":false,"quantitative_p":0.47,"role_probabilities":{"gap":0.0,"method":0.0,"result":0.9,"background":0.0,"limitation":0.0,"future_work":0.0,"contribution":0.0,"interpretation":0.1}},{"i":3,"p":0.98,"id":"s3","own":true,"role":"result","text":"The widely used PBE functional systematically overestimates lattice volumes, inducing phonon softening, enhanced EPC, and consequent Peierls instability.","hedge":{"p":1.0,"label":"asserted"},"own_p":0.78,"main_claim_p":0.14,"quantitative":false,"quantitative_p":0.34,"role_probabilities":{"gap":0.0,"method":0.0,"result":0.98,"background":0.0,"limitation":0.0,"future_work":0.0,"contribution":0.0,"interpretation":0.02}},{"i":4,"p":1.0,"id":"s4","own":true,"role":"result","text":"In contrast, PBEsol, which is more accurate through enhanced treatment of short-range interactions, eliminates imaginary frequencies in Rb(BN)5 that appear at the PBE level, yielding an outstanding superconducting critical temperature (Tc) of 113 K at ambient pressure and 138 K at 2 GPa.","hedge":{"p":1.0,"label":"asserted"},"own_p":0.93,"main_claim_p":0.42,"quantitative":true,"quantitative_p":0.99,"role_probabilities":{"gap":0.0,"method":0.0,"result":1.0,"background":0.0,"limitation":0.0,"future_work":0.0,"contribution":0.0,"interpretation":0.0}},{"i":5,"p":0.98,"id":"s5","own":true,"role":"interpretation","text":"Enhanced electron localization and short-range correlation in covalent bonds manifest through dual mechanisms: phonon hardening at the lattice scale and band widening at the electronic scale, which collectively suppress Peierls distortion and delocalize antibonding states.","hedge":{"p":1.0,"label":"asserted"},"own_p":0.82,"main_claim_p":0.25,"quantitative":false,"quantitative_p":0.05,"role_probabilities":{"gap":0.0,"method":0.0,"result":0.02,"background":0.0,"limitation":0.0,"future_work":0.0,"contribution":0.0,"interpretation":0.98}},{"i":6,"p":0.97,"id":"s6","own":true,"role":"result","text":"Pressure-dependent analysis reveals that compression 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