Thermodynamics and dielectric response of BaTiO₃ by data-driven modeling
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Modeling ferroelectric materials from first principles is one of the successes of density-functional theory, and the driver of much development effort, requiring an accurate...
基于第一性原理的铁电材料建模研究，是密度泛函理论（density-functional theory）的经典成功应用之一，同时亦是推动该领域诸多研发工作的核心动力，其对计算精度有着极高的要求……
