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Pressure-induced electride phase formation in calcium: A key to its strange high-pressure behavior
Bhabha Atom Res Ctr, High Pressure & Synchrotron Radiat Phys Div, Mumbai 400085, India.;Homi Bhabha Natl Inst, Mumbai 400094, India..
Bhabha Atom Res Ctr, High Pressure & Synchrotron Radiat Phys Div, Mumbai 400085, India.;Homi Bhabha Natl Inst, Mumbai 400094, India..
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.ORCID iD: 0000-0002-9069-2631
2023 (English)In: Physical Review B, ISSN 2469-9950, E-ISSN 2469-9969, Vol. 107, no 12, article id 125152Article in journal (Refereed) Published
Abstract [en]

Elemental calcium (Ca), a simple metal at ambient conditions, has attracted huge interest because of its unusual high-pressure behavior in structural, electrical, and melting properties whose origins remain unsolved. Here, using a theoretical framework appropriate for describing electride phase formation, i.e., the presence of anionic electrons, we establish electride formation in Ca at a pressure as low as 8 GPa. Our analysis shows that under pressure the valence electrons of Ca localize at octahedral holes and exhibit anionic character which is re-sponsible for its strange pressure behavior. Our calculated enthalpy and electrical resistance indicate that Ca will directly transform from an fcc-electride phase to a simple cubic sc-electride phase near 30 GPa, thereby avoiding the intermediate bcc phase. These findings are not limited to Ca but might hold a key to the understanding of host-guest type structures which occur in other elemental solids, though at much higher pressures.

Place, publisher, year, edition, pages
American Physical Society, 2023. Vol. 107, no 12, article id 125152
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:uu:diva-501106DOI: 10.1103/PhysRevB.107.125152ISI: 000962220800006OAI: oai:DiVA.org:uu-501106DiVA, id: diva2:1754159
Funder
Swedish Research Council, 2018.05973Knut and Alice Wallenberg Foundation, 2022.0079Available from: 2023-05-02 Created: 2023-05-02 Last updated: 2023-05-02Bibliographically approved

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Oppeneer, Peter M.

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