{"paper":{"title":"Dielectric properties and lattice dynamics of alpha-PbO2-type TiO2: The role of soft phonon modes in pressure-induced phase transition to baddeleyite-type TiO2","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":[],"primary_cat":"cond-mat.mtrl-sci","authors_text":"Chun Zhang, Yongqing Cai, Yuan Ping Feng","submitted_at":"2011-08-18T08:34:35Z","abstract_excerpt":"Dielectric tensor and lattice dynamics of alpha-PbO2-type TiO2 have been investigated using the density functional perturbation theory, with a focus on responses of the vibrational frequencies to pressure. The calculated Raman spectra under different pressures are in good agreement with available experimental results and the symmetry assignments of the Raman peaks of alpha-PbO2-type TiO2 are given for the first time. In addition, we identified two anomalously IR-active soft phonon modes, B1u and B3u, respectively, around 200 cm-1 which have not been observed in high pressure experiments. Compa"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1108.3684","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"}