{"paper":{"title":"Investigation of atomic and electronic structures of MgOFeSe studied by the first-principles calculations","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":["cond-mat.mtrl-sci","cond-mat.str-el"],"primary_cat":"cond-mat.supr-con","authors_text":"Kai Liu, Miao Gao, Tao Xiang, Zhong-Yi Lu","submitted_at":"2013-09-19T19:43:05Z","abstract_excerpt":"In order to assist the search of new superconductors in iron selenide materials by intercalation, we calculate the crystal and electronic structures of MgOFeSe using the first-principles density functional theory. MgOFeSe is isotructural to the parent compound of iron pnictide superconductor LaOFeAs. In LaOFeAs, the anion O$^{2-}$ is located at the center of each LaO tetrahedra. But for MgOFeSe, we find that the crystal structure with the cation Mg$^{2+}$ as the tetrahedral center in the MgO layer is energetically more stable. The low energy band structures around the Fermi surfaces of MgOFeSe"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1309.5079","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"}