论文标题
结合密度功能理论，以正确描述功能氧化物钙钛矿的能量，晶格结构和电子密度
Combining density functional theories to correctly describe the energy, lattice structure and electronic density of functional oxide perovskites
论文作者
论文摘要
功能性氧化物钙钛矿是尖端技术应用的支柱。密度功能理论（DFT）模拟是理论理解和设计钙钛矿材料的理论方法。但是，由于缺乏严格的固体理论基准，对DFT的可靠性描述了氧化物钙钛矿的基本特性的测试是稀缺的。在这里，我们提出了一项关于原型perovskite batio $ _ {3} $（BTO）的DFT的量子蒙特卡洛基准研究。它表明，没有DFT近似可以同时再现BTO的能量，结构和电子密度。选择DFT近似值的传统协议是经验的，无法检测到这一缺点。一种结合了两个不同的非经验DFT方案“扫描”和“ HSE06”的方法，能够准确地整体描述BTO。因此，合并的DFT方法应被视为模拟氧化钙钛矿的标准方法的有前途的替代方法。
Functional oxide perovskites are the pillar of cutting-edge technological applications. Density functional theory (DFT) simulations are the theoretical methods of choice to understand and design perovskite materials. However, tests on the reliability of DFT to describe fundamental properties of oxide perovskites are scarce and mostly ill-defined due to a lack of rigorous theoretical benchmarks for solids. Here, we present a quantum Monte Carlo benchmark study of DFT on the archetypal perovskite BaTiO$_{3}$ (BTO). It shows that no DFT approximation can simultaneously reproduce the energy, structure, and electronic density of BTO. Traditional protocols to select DFT approximations are empirical and fail to detect this shortcoming. An approach combining two different non-empirical DFT schemes, "SCAN" and "HSE06", is able to holistically describe BTO with accuracy. Combined DFT approaches should thus be considered as a promising alternative to standard methods for simulating oxide perovskites.
