Using finite-temperature phonon calculations and the Lyddane-Sachs-Teller relations, we calculate ab initio the static dielectric constants of 78 semiconducting oxides and fluorides with cubic perovskite structures at 1000 K. We first compare our method with experimental measurements, and we find that it succeeds in describing the temperature dependence and the relative ordering of the static dielectric constant ${\epsilon }_{DC}$ in the series of oxides ${\mathrm{BaTiO}}_3$, ${\mathrm{SrTiO}}_3$, ${\mathrm{KTaO}}_3$. We show that the effects of anharmonicity on the ion-clamped dielectric constant, on Born charges, and on phonon lifetimes, can be neglected in the framework of our high-throughput study. Based on the high-temperature phonon spectra, we find that the dispersion of ${\epsilon }_{DC}$ is one order of magnitude larger among oxides than fluorides at 1000 K. We display the correlograms of the dielectric constants with simple structural descriptors, and we point out that ${\epsilon }_{DC}$ is actually well correlated with the infinite-frequency dielectric constant ${\epsilon }_{\infty }$, even in those materials with phase transitions in which ${\epsilon }_{DC}$ is strongly temperature dependent.

中文翻译：

---

氧化物和氟化物立方钙钛矿中高温静态介电常数的高通量研究

使用有限温度声子计算和Lyddane-Sachs-Teller关系，我们从头计算了1000 K时具有立方钙钛矿结构的78种半导体氧化物和氟化物的静态介电常数。它成功地描述了温度依赖性和静态介电常数的相对顺序${\epsilon }_{dC}$ 在一系列氧化物中 ${\mathrm{钛酸钡}}_3$， ${\mathrm{钛酸锶}}_3$， ${钾}_3$。我们表明，在我们的高通量研究框架内，可以忽略非调和性对离子固定介电常数，Born电荷以及声子寿命的影响。基于高温声子光谱，我们发现${\epsilon }_{dC}$ 在1000 K时，氧化物中的氟化物比氟化物大一个数量级。我们用简单的结构描述符显示了介电常数的相关图，并指出 ${\epsilon }_{dC}$ 实际上与无限频率介电常数相关 ${\epsilon }_{\infty }$，甚至在那些具有相变的材料中 ${\epsilon }_{dC}$ 与温度密切相关。