Aycibin, MuratErdinc, BahattinAkkus, Harun2025-05-102025-05-1020140361-52351543-186X10.1007/s11664-014-3378-92-s2.0-84907687279https://doi.org/10.1007/s11664-014-3378-9https://hdl.handle.net/20.500.14720/15771Aycibin, Murat/0000-0002-2634-3082In this paper, electronic band structure, total density of states, and optical, lattice dynamic and thermo-dynamic properties of BaCeO3 compound in cubic phase were investigated using density functional theory within the generalized gradient approximation. The calculated lattice constant is consistent with the experimental result. In cubic phase, BaCeO3 has a semiconductor character with 2.17 eV band gap.eninfo:eu-repo/semantics/closedAccessBaceo3Electronic StructureDielectric ConstantDensity Of StatesThermo-Dynamic PropertiesArticle4311Q3Q243014307WOS:000342494800053