{"paper":{"title":"Structural, electronic, vibrational and dielectric properties of LaBGeO$_5$ from first principles","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":["cond-mat.mtrl-sci","physics.optics"],"primary_cat":"physics.comp-ph","authors_text":"B. Hamad, G.-M. Rignanese, H. K. Juwhari, J. Khalifeh, R. Shaltaf, X. Gonze","submitted_at":"2013-11-29T19:08:39Z","abstract_excerpt":"Structural, electronic, vibrational and dielectric properties of LaBGeO$_5$ with the stillwellite structure are determined based on \\textit{ab initio} density functional theory. The theoretically relaxed structure is found to agree well with the existing experimental data with a deviation of less than $0.2\\%$. Both the density of states and the electronic band structure are calculated, showing five distinct groups of valence bands. Furthermore, the Born effective charge, the dielectric permittivity tensors, and the vibrational frequencies at the center of the Brillouin zone are all obtained. C"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1311.7669","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"}