This research presents a detailed ab initio density functional theory(DFT)analysis on magnetic,thermoelectric,and optoelectronic properties of CaPr_(2)(S/Se)_(4) executed by Wien2k and Boltztrap2 packages for spintron...This research presents a detailed ab initio density functional theory(DFT)analysis on magnetic,thermoelectric,and optoelectronic properties of CaPr_(2)(S/Se)_(4) executed by Wien2k and Boltztrap2 packages for spintronic energy applications.The density of states,optimization energy,and negative formation energy all support the stability of the ferromagnetic state.The spin polarization density and Curie temperature(310 and 289 K)are also reported.In addition,the double exchange model,hybridization,density of states,band structures,exchange constants,exchange energies,and crystal field energies are addressed to ensure ferromagnetism by the spin of electrons.The magnetic moment of Pr shifts to Ca and S/Se sites,revealing that ferromagnetism is due to electron spin,not clustering of Pr magnetic ions.Thermoelectrics were evaluated by electrical conductivity(σ),thermal conductivity(k_(e)),Seebeck coefficient(S),power factor(S^(2)),and figures of merit(ZT).The room tempe rature values of S(0.169,0.183 mV/K)and ZT(0.76,0.90)increase their thermoelectric performance.Furthermore,dielectric function,refractive index,absorption coefficientα(ω),reflectivity R(ω),and other parameters are demonstrated in detail.Therefore,researchers can develop materials with the potential for spintronic and energy harvesting.展开更多
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
文摘This research presents a detailed ab initio density functional theory(DFT)analysis on magnetic,thermoelectric,and optoelectronic properties of CaPr_(2)(S/Se)_(4) executed by Wien2k and Boltztrap2 packages for spintronic energy applications.The density of states,optimization energy,and negative formation energy all support the stability of the ferromagnetic state.The spin polarization density and Curie temperature(310 and 289 K)are also reported.In addition,the double exchange model,hybridization,density of states,band structures,exchange constants,exchange energies,and crystal field energies are addressed to ensure ferromagnetism by the spin of electrons.The magnetic moment of Pr shifts to Ca and S/Se sites,revealing that ferromagnetism is due to electron spin,not clustering of Pr magnetic ions.Thermoelectrics were evaluated by electrical conductivity(σ),thermal conductivity(k_(e)),Seebeck coefficient(S),power factor(S^(2)),and figures of merit(ZT).The room tempe rature values of S(0.169,0.183 mV/K)and ZT(0.76,0.90)increase their thermoelectric performance.Furthermore,dielectric function,refractive index,absorption coefficientα(ω),reflectivity R(ω),and other parameters are demonstrated in detail.Therefore,researchers can develop materials with the potential for spintronic and energy harvesting.
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.
