Electronic and structural ground state of heavy alkali metals at high pressure

Fabbris, G.; Lim, J.; Veiga, L. S.  I.; Haskel, D.; Schilling, J. S.

doi:10.1103/PhysRevB.91.085111

Title: Electronic and structural ground state of heavy alkali metals at high pressure

Journal Article · Sun Feb 01 00:00:00 EST 2015 · Physical Review. B, Condensed Matter and Materials Physics

DOI:https://doi.org/10.1103/PhysRevB.91.085111· OSTI ID:1392411

Fabbris, G.; Lim, J.; Veiga, L. S. I.; Haskel, D.; Schilling, J. S.

Alkali metals display unexpected properties at high pressure, including emergence of low-symmetry crystal structures, which appear to occur due to enhanced electronic correlations among the otherwise nearly free conduction electrons. We investigate the high-pressure electronic and structural ground state of K, Rb, and Cs using x-ray absorption spectroscopy and x-ray diffraction measurements together with ab initio theoretical calculations. The sequence of phase transitions under pressure observed at low temperature is similar in all three heavy alkalis except for the absence of the oC84 phase in Cs. Both the experimental and theoretical results point to pressure-enhanced localization of the valence electrons characterized by pseudogap formation near the Fermi level and strong spd hybridization. Although the crystal structures predicted to host magnetic order in K are not observed, the localization process appears to drive these alkalis closer to a strongly correlated electron state.

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Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE National Nuclear Security Administration (NNSA)

DOE Contract Number:: AC02-06CH11357

OSTI ID:: 1392411

Journal Information:: Physical Review. B, Condensed Matter and Materials Physics, Vol. 91, Issue 8; ISSN 1098-0121

Publisher:: American Physical Society (APS)

Country of Publication:: United States

Language:: English

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Title: Electronic and structural ground state of heavy alkali metals at high pressure

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