Spinels are an emerging class of advanced technological materials for spintronic,energy harvesting,and water-splitting applications.In this work,we explored the electronic,magnetic,optical,and transport properties of ...Spinels are an emerging class of advanced technological materials for spintronic,energy harvesting,and water-splitting applications.In this work,we explored the electronic,magnetic,optical,and transport properties of CaCe_(2)(S/Se)_(4)by density functional theory based on the Wien2k code.The energy released during optimization in ferromagnetic and antiferromagnetic states confirms that the ferromagnetic state is stable,which is further verified by negative formation energy.Heisenberg model and density of states report the Curie temperature and spin polarization.Half metallic ferromagnetism(HMF)regarding hybridization,crystal fields,exchange ene rgies,and double exchange mechanisms is discussed.The transfer of magnetic moments from Ce to Ca and S/Se and interstitial sites ensure the role of spin of electrons rather than clustering.Mo reover,the optical prope rties are addressed by dielectric constants,absorption,refraction,and optical loss.The first absorption peaks exist in infrared zone;others fall in visible to ultraviolet zones.The spin-up(↑)and spin-down(↓)channel thermoelectric factors combine and report the performance by conductivities,Seebeck coefficient,and power factor.Therefore,the studied materials'optical and thermoelectric behaviours will allow researchers to realize them for technological applications.展开更多
基金the Deanship of Research and Graduate Studies at King Khalid University,Saudi Arabia for funding this work through Large Research Project under grant number RGP2/630/45。
文摘Spinels are an emerging class of advanced technological materials for spintronic,energy harvesting,and water-splitting applications.In this work,we explored the electronic,magnetic,optical,and transport properties of CaCe_(2)(S/Se)_(4)by density functional theory based on the Wien2k code.The energy released during optimization in ferromagnetic and antiferromagnetic states confirms that the ferromagnetic state is stable,which is further verified by negative formation energy.Heisenberg model and density of states report the Curie temperature and spin polarization.Half metallic ferromagnetism(HMF)regarding hybridization,crystal fields,exchange ene rgies,and double exchange mechanisms is discussed.The transfer of magnetic moments from Ce to Ca and S/Se and interstitial sites ensure the role of spin of electrons rather than clustering.Mo reover,the optical prope rties are addressed by dielectric constants,absorption,refraction,and optical loss.The first absorption peaks exist in infrared zone;others fall in visible to ultraviolet zones.The spin-up(↑)and spin-down(↓)channel thermoelectric factors combine and report the performance by conductivities,Seebeck coefficient,and power factor.Therefore,the studied materials'optical and thermoelectric behaviours will allow researchers to realize them for technological applications.
