Prevalence of pretransition disordering in the rutile-to- CaCl2 phase transition of GeO2

Smith, G. Alexander; Schacher, Daniel; Hinton, Jasmine K.; Sneed, Daniel; Park, Changyong; Petitgirard, Sylvain; Lawler, Keith V.; Salamat, Ashkan

doi:10.1103/physrevb.104.134107

Title: Prevalence of pretransition disordering in the rutile-to- CaCl 2 phase transition of GeO 2

Journal Article · Mon Oct 25 00:00:00 EDT 2021 · Physical Review. B

DOI:https://doi.org/10.1103/physrevb.104.134107· OSTI ID:1897902

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^[3]; Petitgirard, Sylvain ^[4]; Lawler, Keith V. ^[1];

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Univ. of Nevada, Las Vegas, NV (United States)
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Argonne National Lab. (ANL), Argonne, IL (United States)
Eidgenoessische Technische Hochschule (ETH), Zurich (Switzerland)

WE report the ability to tailor a material's electronic properties using density driven disordering has emerged as a powerful route to materials design. The observation of anomalous structural and electronic behavior in the rutile to CaCl₂ phase transition in SnO₂ led to the prediction that such behavior is inherent to all oxides experiencing such a phase transition sequence [Smith et al., J. Phys. Chem. Lett. 10, 5351 (2019)]. Here, the ultrawide band gap semiconductor GeO₂ is confirmed to exhibit anomalous behavior during the rutile to CaCl₂ phase transition. A phase pure rutile GeO₂ sample synthesized under high-pressure, high-temperature conditions is probed using synchrotron diffraction and x-ray and optical spectroscopy under high pressure conditions. Density functional theory calculations show that the enthalpic barrier to displacing an oxygen along the B_1g librational mode decreases with pressure leading up to the rutile to CaCl₂ phase transition. The band structure of the distorted state shows that such oxygen displacements form small polarons.

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Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States). Advanced Photon Source (APS); Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA); US Air Force Office of Scientific Research (AFOSR); USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities Division

Grant/Contract Number:: AC02-06CH11357; FA9550-21-1-0097; AC52-07NA27344

OSTI ID:: 1897902

Alternate ID(s):: OSTI ID: 1871784

Report Number(s):: LLNL-JRNL-836003; 171963; TRN: US2310842

Journal Information:: Physical Review. B, Vol. 104, Issue 13; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Title: Prevalence of pretransition disordering in the rutile-to- CaCl 2 phase transition of GeO 2

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