还原和掺杂CeO $_2$的第一性原理偶极极化势
A Dipole Polarizable Potential for Reduced and Doped CeO$_2$ from First-Principles
摘要：
在本文中，我们提出了一个新的化学计量，还原和掺杂CeO $_2$的电子势的参数化。我们使用偶极极化势（DIPPIM），并通过拟合它们来优化其参数，以进行一系列DFT计算。通过计算CeO $_2$的一系列基本性质并将其与实验值进行比较来测试所得到的电势。所有计算的性质（热膨胀系数和化学膨胀系数，晶格参数，氧迁移能，局部晶体结构和弹性常数）的协议是在10-15%的实验之一，从头计算的准确性。这一结果表明，使用这种新的潜力，可靠地预测原子尺度性能的CeO $_2$的问题，从头计算是不可行的，由于其尺寸的限制。
英文摘要：
In this paper we present the parameterization of a new interionic potential for stoichiometric, reduced and doped CeO$_2$. We use a dipole-polarizable potential (DIPPIM) and optimize its parameters by fitting them to a series of DFT calculations. The resulting potential was tested by calculating a series of fundamental properties for CeO$_2$ and by comparing them to experimental values. The agreement for all the calculated properties (thermal and chemical expansion coefficients, lattice parameters, oxygen migration energies, local crystalline structure and elastic constants) is within 10-15% of the experimental one, an accuracy comparable to that of ab initio calculations. This result suggests the use of this new potential for reliably predicting atomic-scale properties of CeO$_2$ in problems where ab initio calculations are not feasible due to their size-limitations.
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