{"paper":{"title":"Atomic and magnetic structures of (CuCl)LaNb$_2$O$_7$ and (CuBr)LaNb$_2$O$_7$: Density functional calculations","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":[],"primary_cat":"cond-mat.str-el","authors_text":"Ching Cheng, Chung-Yuan Ren","submitted_at":"2009-11-16T09:33:14Z","abstract_excerpt":"The atomic and magnetic structures of (Cu$X$)LaNb$_2$O$_7$ ($X$=Cl and Br) are investigated using the density-functional calculations. Among several dozens of examined structures, an orthorhombic distorted $2\\times 2$ structure, in which the displacement pattern of $X$ halogens resembles the model conjectured previously based on the empirical information is identified as the most stable one. The displacements of $X$ halogens, together with those of Cu ions, result in the formation of $X$-Cu-$X$-Cu-$X$ zigzag chains in the two materials. The nearest-neighbor interaction within the zigzag chains"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"0911.2989","kind":"arxiv","version":2},"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"}