Koc, HusnuPalaz, SelamiMamedov, Amirullah M.Ozbay, Ekmel2024-12-242024-12-2420190015-01931563-5112https://doi.org/10.1080/00150193.2019.1598178https://hdl.handle.net/20.500.12604/572914th European Conference on the Applications of Polar Dielectrics (ECAPD) -- JUN 25-28, 2018 -- Moscow, RUSSIAThe electronic, mechanical, and optical properties of the Kagome staircase compounds, Mn3V2O8 and Ni3V2O8, have been investigated using the VASP (Vienna ab-initio Simulation Program) that was developed within the density functional theory (DFT). The spin polarized generalized gradient approximation has been used for modeling exchange-correlation effects. The electronic band structures for both compounds and total and partial density of states corresponding to these band structures have been calculated. Spin up (spin down) E-g values for Mn3V2O8 and Ni3V2O8 compounds are 0.77 eV indirect (3.18 direct) and 1.58 eV indirect (0.62 eV) direct, respectively. The band gaps of both compound is in the d-d character. Bulk modulus, shear modulus, Young's modulus, Poisson's ratio, anisotropic factors, sound velocity, and Debye temperature were calculated and interpreted.eninfo:eu-repo/semantics/closedAccessAb-initio calculationStructural propertiesMechanical propertiesElectronic propertiesConference Object54411119Q4WOS:000481784800003Q42-s2.0-8507103868310.1080/00150193.2019.1598178