Equation of state, phase transitions, and band-gap closure in PbCl2 and SnCl2

Smart, T. J.; O’Bannon, E. F.; Diamond, M. R.; Stackhouse, S.; Godwal, B. K.; Williams, Q.; Jeanloz, R.

doi:10.1103/physrevb.107.134113

Title: Equation of state, phase transitions, and band-gap closure in Pb Cl 2 and Sn Cl 2

Journal Article · Thu Apr 20 00:00:00 EDT 2023 · Physical Review. B

DOI:https://doi.org/10.1103/physrevb.107.134113· OSTI ID:1972037

Smart, T. J. ^[1]; O’Bannon, E. F. ^[2]; Diamond, M. R. ^[1]; Stackhouse, S. ^[3]; Godwal, B. K. ^[1]; Williams, Q. ^[4]; Jeanloz, R. ^[1]

Univ. of California, Berkeley, CA (United States)
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
University of Leeds (United Kingdom)
Univ. of California, Santa Cruz, CA (United States)

The equations of state and band-gap closures for Pb Cl₂ and Sn Cl₂ were studied using both experimental and theoretical methods. Here we measured the volume of both materials to a maximum pressure of 70 GPa using synchrotron-based angle-dispersive powder x-ray diffraction. The lattice parameters for both compounds showed anomalous changes between 16–32 GPa, providing evidence of a phase transition from the cotunnite structure to the related Co₂ Si structure, in contrast to the postcotunnite structure as previously suggested. First-principles calculations confirm this finding and predict a second phase transition to a Co₂ Si-like structure between 75– 110 GPa in Pb Cl₂ and 60–75 GPa in Sn Cl₂. Band gaps were measured under compression to ~70 GPa for Pb Cl₂ and ~66 GPa for Sn Cl₂ and calculated up to 200 GPa for Pb CI₂ and 120 GPa for Sn Cl₂. We find an excellent agreement between our experimental and theoretical results when using the Heyd-Scuseria-Ernzerhof (HSE06) hybrid functional, which suggests that this functional could reliably be used to calculate the band gap of similar AX₂ compounds. Experimental and calculated band-gap results show discontinuous decreases in the band gap corresponding to phase changes to higher-coordinated crystal structures, giving insight into the relationship between interatomic geometry and metallicity.

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Research Organization:: Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). Advanced Light Source (ALS)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA); National Science Foundation (NSF); USDOE Office of Science (SC), Basic Energy Sciences (BES); Natural Environment Research Council (NERC)

Grant/Contract Number:: AC52-07NA27344; NA0004032; AC02-05CH11231; EAR-1620423; EAR 16–06856; NE/K006290/1

OSTI ID:: 1972037

Report Number(s):: LLNL-JRNL-815142; 1023161; TRN: US2313748

Journal Information:: Physical Review. B, Vol. 107, Issue 13; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Title: Equation of state, phase transitions, and band-gap closure in Pb Cl 2 and Sn Cl 2

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