论文标题
高压和温度下钠的拓扑电相
Topological Electride Phase of Sodium at High Pressures and Temperatures
论文作者
论文摘要
从头开始的搜索与准时计算相结合，预测，绝缘Na HP4相向150 K时200 GPA之间的新型p63/m相位，在1900 k/m na时350 GPA是由dirac nodal表面的拓扑表面，由dirac nodal表面受到非symmmmmmormorphicmormorphicrymormormormormor的保护。它的特征是在1D蜂窝通道内的局部非核电和0D笼中，它使其成为电气。这些结果突出了在离子核重叠的条件下出现的温暖致密钠电子结构和自由能景观的复杂性。
Ab initio evolutionary structure searches coupled with quasiharmonic calculations predict that the insulating Na hP4 phase transitions to a novel P63/m phase between 200 GPa at 150 K, and 350 GPa at 1900 K. P63/m Na is a topological semimetal with a Dirac nodal surface that is protected by a non-symmorphic symmetry, S2z . It is characterized by localized non-nuclear charge within 1D honeycomb channels and 0D cages rendering it an electride. These results highlight the complexity of warm dense sodiums electronic structure and free energy landscape that emerges at conditions where ionic cores overlap.
