The pseudo-potential plane wave(PP-PW)method with the generalized gradient approximation(GGA)is used to calculate the structural,electronic and optical properties of cubic and tetragonal BaZr_(x)Ti_(1−x)O_(3)(BZT)(x=0...The pseudo-potential plane wave(PP-PW)method with the generalized gradient approximation(GGA)is used to calculate the structural,electronic and optical properties of cubic and tetragonal BaZr_(x)Ti_(1−x)O_(3)(BZT)(x=0,0.25,0.5,0.75).The calculated structural parameters are found to be in good agreement with the experimental data.The energy band structure density of states(DOS)are obtained,which indicates that the Zr substitute can induce the band gap widening of BaTiO3.Furthermore,their optical properties are also calculated and analyzed in detail.It is shown that the dielectric imaginary part of BZT decreases as x(Zr concentration)increases.展开更多
基金by the Fundamental Research Funds for the Central Universities(No 2010LKWL06).
文摘The pseudo-potential plane wave(PP-PW)method with the generalized gradient approximation(GGA)is used to calculate the structural,electronic and optical properties of cubic and tetragonal BaZr_(x)Ti_(1−x)O_(3)(BZT)(x=0,0.25,0.5,0.75).The calculated structural parameters are found to be in good agreement with the experimental data.The energy band structure density of states(DOS)are obtained,which indicates that the Zr substitute can induce the band gap widening of BaTiO3.Furthermore,their optical properties are also calculated and analyzed in detail.It is shown that the dielectric imaginary part of BZT decreases as x(Zr concentration)increases.
