Dielectric materials with high power and energy densities are desirable for potential applications in advanced pulsed capacitors. Computational material designs based on first‐principles calculations provide a “bottom‐up” method to design novel materials. Here, we present a first‐principles effective Hamiltonian simulation of perovskite ferroelectrics, Ba_1‐xSr_xTiO₃, for energy storage applications. The effects of different chemical compositions, temperatures, and external electric fields on the ferroelectric hysteresis and energy storage density of Ba_1‐xSr_xTiO₃ were investigated. The Curie temperature was tuned from 400 to 100 K by doping Sr in the BaTiO₃ lattice. At a constant temperature, the ferroelectric hysteresis became slimmer as the Sr content increased, and the energy storage efficiency increased. For the same chemical composition, the energy storage density increased as the temperature increased. For the composition x = 0.4, a discharged energy density of ~2.8 J/cm³ with a 95% efficiency was obtained in an external electric field of 350 kV/cm, and a discharged energy density of 30 J/cm³ with a 92% efficiency was obtained in an external electric field of 2750 kV/cm. The energy storage property predictions and new material designs have potential to create experimental and industrial products with higher energy storage densities.

中文翻译：

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Ba1-xSrxTiO3铁电体储能性能的化学组成和温度依赖性

具有高功率和能量密度的介电材料对于先进脉冲电容器中的潜在应用是理想的。基于第一性原理计算的计算材料设计提供了一种“自下而上”的方法来设计新颖的材料。在这里，我们介绍了用于能量存储应用的钙钛矿铁电体Ba _{1 x} Sr _x TiO ₃的第一性原理有效的哈密顿模拟。研究了不同化学组成，温度和外部电场对Ba _{1 x} Sr _x TiO ₃的铁电磁滞和储能密度的影响。通过在BaTiO中掺杂Sr将居里温度从400 K调整到100 K₃格。在恒定温度下，随着Sr含量的增加，铁电磁滞变薄，能量存储效率提高。对于相同的化学组成，能量存储密度随温度升高而增加。对于组成x = 0.4，在350 kV / cm的外部电场中获得的放电能量密度为〜2.8 J / cm ³，效率为95％，而放电能量密度为30 J / cm ³，放电率为92％。在2750kV / cm的外部电场中获得％效率。储能特性预测和新材料设计具有创造具有更高储能密度的实验和工业产品的潜力。