Koc, HusnuPalaz, SelamiMamedov, Amirullah M.Ozbay, Ekmel2024-12-242024-12-2420190015-01931563-5112https://doi.org/10.1080/00150193.2019.1570010https://hdl.handle.net/20.500.12604/5834Joint International 14th Russia/CIS/Baltic/Japan Symposium on Ferroelectricity (RCBJSF) -- MAY 14-18, 2018 -- St Petersburg, RUSSIAIn the present work, the structural, electronic and mechanical properties of LiVCuO4 and LiCu2O4 spinel type multiferroics have been investigated by means of first principles calculations. The spin polarized generalized gradient approximation has been used for modeling exchange-correlation effects. The structural optimization of these multiferroics compounds has been performed by using VASP-code, and the lattice parameters and magnetic moments have been calculated. From our calculation, it has been determined that the LiVCuO4 compound is a narrow band gap semiconductor, while the LiCu2O4 compound is metallic in nature. Considering the spin states from the electronic band structure and density of the state (DOS) of the LiVCuO4 compound, it has been identified that E-g=1.87 eV for spin up and E-g=0.37 eV for spin down. The second-order elastic constants have been calculated, and the other related quantities have also been estimated in the present work.eninfo:eu-repo/semantics/closedAccessSpinel type multiferroicsab-initio calculationsmechanical propertieselectronic propertiesConference Object53914149Q4WOS:000470895600007Q42-s2.0-8507306634010.1080/00150193.2019.1570010