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Theoretical prediction of some layered Pa2O5 phases: structure and properties

机译：Pa2O5层状相的理论预测：结构与性能

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Density functional theory (DFT) was used to predict and study protactinium pentoxide (Pa _(2) O _(5) ), which presents a fluorite and layered protactinium oxide-type structure. Although the layered structure has been observed with the isostructural transition Nb and Ta metal pentoxides experimentally, the detailed structure and properties of the layered Pa _(2) O _(5) are not clear and understandable. Our theoretical prediction explored some possible stable structures of the Pa _(2) O _(5) stoichiometry according to the existing M _(2) O _(5) structures (where M is an actinide Np or transition Nb, Ta, and V metal) and replacing the M ions with protactinium ions. The structural, mechanical, thermodynamic and electronic properties including lattice parameters, bulk moduli, elastic constants, entropy and band gaps were predicted for all the simulated structures. Pa _(2) O _(5) in the β-V _(2) O _(5) structure was found to be a competitive structure in terms of stability, whereas Pa _(2) O _(5) in the ζ-Nb _(2) O _(5) structure was found to be the most stable overall. This is consistent with Sellers's experimental observations. In particular, Pa _(2) O _(5) in the ζ-Nb _(2) O _(5) structure is predicted to be charge-transfer insulators. Furthermore, we predict that ζ-Nb _(2) O _(5) -structured Pa _(2) O _(5) is the most thermodynamically stable under ambient conditions and pressure.
机译：密度泛函理论（DFT）用于预测和研究五氧化二（（Pa _（2）O _（5）），呈现出萤石和层状氧化act型结构。尽管已通过实验观察到具有等结构转变的Nb和五氧化二钽金属氧化物的层状结构，但层状Pa _（2）O _（5）的详细结构和性质尚不清楚，也无法理解。我们的理论预测根据现有的M _（2）O _（5）结构（其中M是an系元素Np或过渡Nb，Ta和Mb）探索了Pa _（2）O _（5）化学计量的一些可能的稳定结构。 V金属），并用pro离子代替M离子。预测了所有模拟结构的结构，机械，热力学和电子特性，包括晶格参数，体积模量，弹性常数，熵和带隙。就稳定性而言，β-V_（2）O _（5）结构中的Pa _（2）O _（5）被认为是竞争性结构，而β-V_（2）O _（5）中的Pa _（2）O _（5）发现ζ-Nb_（2）O _（5）结构是最稳定的整体。这与卖方的实验观察结果一致。特别地，ζ-Nb_（2）O _（5）结构中的Pa _（2）O _（5）被预测为电荷传输绝缘体。此外，我们预测ζ-Nb_（2）O _（5）-结构的Pa _（2）O _（5）在环境条件和压力下是最热力学稳定的。

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