氧化锆和氧化铈多晶型物--扩散蒙特卡罗研究基态结构性质
Zirconia and hafnia polymorphs -- ground state structural properties from diffusion Monte Carlo
摘要：
氧化锆（二氧化锆）和氧化铪（二氧化铪）是用于一系列应用的二元氧化物。由于锆和铪在化学上是等价的，它们有三种相似的多晶型物，了解这些多晶型物的性质和能量学是很重要的。然而，虽然密度泛函理论计算可以得到正确的能量排序，但多晶型物之间的能量差异在很大程度上取决于特定的密度泛函理论方法，其他量如晶格常数和体积模量也是如此。我们已经使用高精度的量子蒙特卡罗模拟来模拟三种氧化锆和氧化铈多晶型物。我们比较我们的结构参数，体积模量和结合能与从密度泛函理论计算得到的结果。我们还讨论了我们的结果与现有的实验数据的比较，特别是外推到零温度的结构参数，可以尝试。我们希望我们的结构参数以及结合能和体积模量的结果可以作为基于密度泛函理论的计算的基准，并作为未来实验的指导。
英文摘要：
Zirconia (zirconium dioxide) and hafnia (hafnium dioxide) are binary oxides used in a range of applications. Because zirconium and hafnium are chemically equivalent, they have three similar polymorphs, and it is important to understand the properties and energetics of these polymorphs. However, while density functional theory calculations can get the correct energetic ordering, the energy differences between polymorphs depend very much on the specific density functional theory approach, as do other quantities such as lattice constants and bulk modulus. We have used highly accurate quantum Monte Carlo simulations to model the three zirconia and hafnia polymorphs. We compare our results for structural parameters, bulk modulus, and cohesive energy with results obtained from density functional theory calculations. We also discuss comparisons of our results with existing experimental data, in particular for structural parameters where extrapolation to zero temperature can be attempted. We hope our results of structural parameters as well as for cohesive energy and bulk modulus can serve as benchmarks for density-functional theory based calculations and as a guidance for future experiments.
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