论文标题
量子晶格动力学及其在三元超液体杂质中的重要性
Quantum lattice dynamics and their importance in ternary superhydride clathrates
论文作者
论文摘要
超导氢化物中氢晶格的量子性质可能对材料的性质产生至关重要的影响。详细了解最近预测的basih $ _8 $相位的动态稳定性，我们发现，与$ 5 \，\ 5 \，\，\，\，\，\ text {gpa} $相比。我们确定由于量子离子效应而导致的晶体结构的变化是增加这种增加的主要驱动力，并证明可以通过考虑零点能量校正到总电子能来在谐波水平上理解。实际上，先前确定的动态稳定性$ p_ \ text {kin} = 30 \，\ text {gpa} $仍然对basih $ _8 $和类似的氢化物材料的合成性构成比动态稳定性的综合性更严格的构成，因此对于更严格和准确的综合材料而言是更严格，更准确的估计性，对于这些实现这些结构的实现。
The quantum nature of the hydrogen lattice in superconducting hydrides can have crucial effects on the material's properties. Taking a detailed look at the dynamic stability of the recently predicted BaSiH$_8$ phase, we find that the inclusion of anharmonic quantum ionic effects leads to an increase in the critical dynamical pressure to $20\,\text{GPa}$ as compared to $5\,\text{GPa}$ within the harmonic approximation. We identify the change in the crystal structure due to quantum ionic effects to be the main driving force for this increase and demonstrate that this can already be understood at the harmonic level by considering zero-point energy corrections to the total electronic energy. In fact, the previously determined critical pressure of kinetic stability $p_\text{kin} = 30\,\text{GPa}$ still poses a stricter bound for the synthesizability of BaSiH$_8$ and similar hydride materials than the dynamical stability and therefore constitutes a more rigorous and accurate estimate for the experimental realizability of these structures.
