{"paper":{"title":"Density Functional Studies Reveal Anomalous Lattice Behavior in Metal Cyanide, AgC8N5","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":[],"primary_cat":"cond-mat.mtrl-sci","authors_text":"Baltej Singh, Mayanak K. Gupta, Ranjan Mittal, Samrath L. Chaplot","submitted_at":"2018-04-20T11:12:54Z","abstract_excerpt":"We have investigated anomalous lattice behavior of metal organic framework compound AgC8N5on application of pressure and temperature using ab-initio density functional theory calculations. The van der Waals dispersion interactions are found to play an important role in structural optimization and stabilization of this compound. Our ab-initio calculations show negative linear compressibility (NLC) along the c-axis of the unit cell. The ab-initio lattice dynamics as well as the molecular dynamics simulations show large negative thermal expansion (NTE) along the c-axis. The mechanism of NLC and N"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1804.07551","kind":"arxiv","version":1},"verdict":{"id":null,"model_set":{},"created_at":null,"strongest_claim":"","one_line_summary":"","pipeline_version":null,"weakest_assumption":"","pith_extraction_headline":""},"references":{"count":0,"sample":[],"resolved_work":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57","internal_anchors":0},"formal_canon":{"evidence_count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"author_claims":{"count":0,"strong_count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"builder_version":"pith-number-builder-2026-05-17-v1"}