{"paper":{"title":"Relative phase stability and lattice dynamics of NaNbO$_3$ from first-principles calculations","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":[],"primary_cat":"cond-mat.mtrl-sci","authors_text":"M. G. Stachiotti, M. Sepliarsky, R. Machado","submitted_at":"2011-10-05T16:56:23Z","abstract_excerpt":"We report total energy calculations for different crystal structures of NaNbO$_3$ over a range of unit cell volumes using the all-electron full-potential (L)APW method. We employed both the local-density approximation (LDA) and the Wu-Cohen form of the generalized gradient approximation (GGA-WC) to test the accuracy of these functionals for the description of the complex structural behavior of NaNbO$_3$. We found that LDA not only underestimates the equilibrium volume of the system but also predicts an incorrect ground state for this oxide. The GGA-WC functional, on the other hand, significant"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1110.1040","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"}