The electron momentum densities of PbTi_1-xZr_xO₃ (x = 0, 0.4 and 1) measured using high energy ¹³⁷Cs Compton spectrometer are reported. To validate the measurements, theoretical Compton profiles (CPs) and electronic structure of PbTi_1-xZr_xO₃ (x = 0, 0.4 and 1) are computed using the linear combination of atomic orbitals (LCAO) method. Differences between experimental and theoretical CPs unveil that the hybrid scheme (WC1LYP) is more applicable to account exchange and correlation energies in such materials than the other frequently used generalized gradient approximation (GGA) potentials. Experimental CPs based on scaling of equal-valence-electron-density show a more covalent character of PbTiO₃ than that of PbTi_0.6Zr_0.4O₃ and PbZrO₃, which is in consonance with the present LCAO based Mulliken's population charge reorganization data. The density of states, dielectric constants, frequency-dependent absorption spectra and refractive indices are computed using the modified Becke-Johnson potential as incarnated in the full-potential augmented plane wave method. The present optical response suggests the possibility of using PbTi_1-xZr_xO₃ in the device for ultra-violet detection.

报道了使用高能¹³⁷ Cs Compton 光谱仪测量的 PbTi _1-x Zr _x O _{3 (x = 0, 0.4 和 1) 的电子动量密度。}为了验证 PbTi _1-x Zr _x O _{3的测量值、理论康普顿曲线 (CP) 和电子结构}(x = 0、0.4 和 1) 使用原子轨道线性组合 (LCAO) 方法计算。实验和理论 CP 之间的差异揭示了混合方案 (WC1LYP) 比其他常用的广义梯度近似 (GGA) 势更适用于此类材料中的帐户交换和相关能量。基于等价电子密度缩放的实验 CP 显示出 PbTiO ₃比 PbTi _0.6 Zr _0.4 O ₃和PbZrO _{3更具共价性}，这与目前基于 LCAO 的 Mulliken 的人口电荷重组数据一致。状态密度、介电常数、频率相关的吸收光谱和折射率是使用全势增强平面波方法中体现的改进的 Becke-Johnson 势计算的。目前的光学响应表明在设备中使用 PbTi _1-x Zr _x O ₃进行紫外检测的可能性。