电致伸缩的第一性原理优化计算方法
Optimized methodology for the calculation of electrostriction from first-principles
摘要：
本文提出了一种用密度泛函理论计算材料电致伸缩特性的新方法。该方法依赖于电介质中的二次机械响应（应力或应变）对施加的电刺激（电场或极化场）的电介质磁化率或刚度张量的应变或应力依赖性的等效性。与目前的有限场方法计算的电致伸缩相比，我们证明了我们提出的方法提供了显着的优势，效率，鲁棒性和易用性。这些优点使得对材料的电致伸缩性质的高通量理论研究变得容易处理。
英文摘要：
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.
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