论文标题
ZRO2，HFO2和LINBO3铁电阶段的电磁特性：一项具有密度功能理论的全面和比较研究
Electro-optic properties of ZrO2, HfO2 and LiNbO3 ferroelectric phases: A comprehensive and comparative study with density functional theory
论文作者
论文摘要
我们报告了ZRO2和HFO2原骨PBC21和菱形R3M铁电阶段的电孔特性，我们将它们与使用程序晶体套件的密度功能理论计算的众所周知的Linbo3 Pockels材料进行了比较。具体而言，明确研究了三个基本过程：电子，离子（或振动）和压电贡献。我们的计算表明，来自低频声子模式的离子部分对菱形linbo3和Orthorhombic ZRO2和HFO2的电磁系数贡献最大。尽管这些低频模式显示对后一种化合物的菱形相位的Pockels系数的贡献为零。
We report the Pockels electro-optic properties of ZrO2 and HfO2 orthorhombic Pbc21 and rhombohedral R3m ferroelectric phases, and we compare them to the well-known LiNbO3 Pockels material from density functional theory calculations using the CRYSTAL suite of programs. Specifically, three essential processes are explicitly investigated: The electronic, the ionic (or vibrational), and the piezoelectric contributions. Our calculations reveal that the ionic part coming from the low frequency phonon modes contributes the most to the electro-optic coefficients of rhombohedral LiNbO3 and of orthorhombic ZrO2 and HfO2. While these low-frequency modes show zero contribution to Pockels coefficients for the rhombohedral phase of the latter compounds.
