论文标题
优化的方法，用于计算第一原理的电网
Optimized methodology for the calculation of electrostriction from first-principles
论文作者
论文摘要
在这项工作中，我们提出了一种使用密度函数理论计算材料的电折式特性的新方法。该方法依赖于二元性机械响应（应力或应变）的热力学等效性，用于施加的电刺激（电或极化场），以供介质敏感性或刚度张力张子的应变或应力依赖性。与当前的有限场方法进行了电截图的计算，我们证明了我们提出的方法论提供了效率，鲁棒性和易用性的显着优势。这些优势使易于处理的材料的电静脉特性的高通量理论研究。
In this work we present a new method for the calculation of the electrostrictive properties of materials using density functional theory. The method relies on the thermodynamical equivalence, in a dielectric, of the quadratic mechanical responses (stress or strain) to applied electric stimulus (electric or polarisation fields) to the strain or stress dependence of its dielectric susceptibility or stiffness tensors. Comparing with current finite-field methodologies for the calculation of electrostriction, we demonstrate that our presented methodology offers significant advantages of efficiency, robustness, and ease of use. These advantages render tractable the highthroughput theoretical investigation into the largely unknown electrostrictive properties of materials.
