Erzen, MehmetAycibin, MuratAkkus, Harun2025-05-102025-05-1020220008-42041208-604510.1139/cjp-2022-002712-s2.0-85142295464https://doi.org/10.1139/cjp-2022-00271https://hdl.handle.net/20.500.14720/7808The structural, optical, dynamic, elastic, and thermodynamical properties of orthorhombic SrTa2O6 were computed using density functional theory via two computation codes, namely Wien2k and ABINIT. The findings reveal that SrTa2O6 is a wide bandgap semiconductor with 4.6 eV using the TB-mBJ approximation. The results of bulk modulus, shear modulus, Young's modulus, Poisson's ratio, anisotropy factors, and Debye's temperature were obtained and discussed in detail. Moreover, The ductile behavior and structural stability mechanism were also explained.eninfo:eu-repo/semantics/closedAccessDensity Functional TheoryElastic PropertiesDirect TransitionOptical AnisotropyArticleQ4Q3WOS:000879849400001