The electronic structure and optical properties of Ca_(3)(Mn_(1-x)Ti_(x))_(2)O_(7)(x¼0,1/8,2/8,3/8,4/8)were studied by first-principle calculations within the generalized gradient approximation approaches(GGA).Th...The electronic structure and optical properties of Ca_(3)(Mn_(1-x)Ti_(x))_(2)O_(7)(x¼0,1/8,2/8,3/8,4/8)were studied by first-principle calculations within the generalized gradient approximation approaches(GGA).The lattice constants of Ca_(3)(Mn_(1-x)Ti_(x))_(2)O_(7) increase with the increase of Ti^(4+)content caused by the substitution of Ti^(4+)with larger ionic radius for Mn^(4+).Ca_(3)(Mn_(1-x)Ti_(x))_(2)O_(7) is a direct band gap semiconductor,and the band gap(Eg)increases with the increase of Ti^(4+)content.From the density of states,the introduction of Ti-3d states can weaken the effects of Mn-3d states on the bottom of conduction band and has little influence on O-2p states on the top of valence band.The introduction of nonmagnetic Ti^(4+)ions can weaken the magnetism of Ca_(3)(Mn_(1-x)Ti_(x))_(2)O_(7).According to the Mulliken population analysis,it is found that the introduction of Ti^(4+)enhances the electronic accepting capacity of oxygen ions and enhances the electronic losing capacity of manganese ions.The bond strength of Ti–O covalent bond is stronger than that of Mn–O covalent bond.Furthermore,the optical properties of Ca_(3)(Mn_(1-x)Ti_(x))_(2)O_(7) was calculated.As Ti^(4+)content increases,the absorption edge of Ca_(3)(Mn_(1-x)Ti_(x))_(2)O_(7) has a blue shift,the static refractive index n0 decreases,the static dielectric constant"1(0)decreases,the position of loss peak moves to higher energy.展开更多
基金This work was supported by the Excellent Talent Project in University of Chongqing(Grant No.2017-35)the Program for Innovation Teams in University of Chongqing(Grant No.CXTDX201601032)+1 种基金he Science and Technology Innovation Project of Social Undertakings and People’s Livelihood Guarantee of Chongqing(Grant No.CSTC2017 shmsA90015)the Chongqing Research Program of Basic Research and Frontier Technology(Grant Nos.CSTC2018 jcyjAX0416,CSTC2016jcyjA0175 and CSTC2016jcyjA0349).
文摘The electronic structure and optical properties of Ca_(3)(Mn_(1-x)Ti_(x))_(2)O_(7)(x¼0,1/8,2/8,3/8,4/8)were studied by first-principle calculations within the generalized gradient approximation approaches(GGA).The lattice constants of Ca_(3)(Mn_(1-x)Ti_(x))_(2)O_(7) increase with the increase of Ti^(4+)content caused by the substitution of Ti^(4+)with larger ionic radius for Mn^(4+).Ca_(3)(Mn_(1-x)Ti_(x))_(2)O_(7) is a direct band gap semiconductor,and the band gap(Eg)increases with the increase of Ti^(4+)content.From the density of states,the introduction of Ti-3d states can weaken the effects of Mn-3d states on the bottom of conduction band and has little influence on O-2p states on the top of valence band.The introduction of nonmagnetic Ti^(4+)ions can weaken the magnetism of Ca_(3)(Mn_(1-x)Ti_(x))_(2)O_(7).According to the Mulliken population analysis,it is found that the introduction of Ti^(4+)enhances the electronic accepting capacity of oxygen ions and enhances the electronic losing capacity of manganese ions.The bond strength of Ti–O covalent bond is stronger than that of Mn–O covalent bond.Furthermore,the optical properties of Ca_(3)(Mn_(1-x)Ti_(x))_(2)O_(7) was calculated.As Ti^(4+)content increases,the absorption edge of Ca_(3)(Mn_(1-x)Ti_(x))_(2)O_(7) has a blue shift,the static refractive index n0 decreases,the static dielectric constant"1(0)decreases,the position of loss peak moves to higher energy.
