Topological Electride Phase of Sodium at High Pressures and Temperatures

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-sym...

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Published inarXiv.org
Main Authors Wang, Busheng, Hilleke, Katerina P, Wang, Xiaoyu, Polsin, Danae N, Zurek, Eva
Format Paper Journal Article
LanguageEnglish
Published Ithaca Cornell University Library, arXiv.org 12.05.2022
Subjects
Electronic structure
Free energy
Insulation
Phase transitions
Physics - Materials Science
Sodium
Topology
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Summary: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.
ISSN:2331-8422
DOI:10.48550/arxiv.2205.06251