High-pressure structural study of MnF2

Stavrou, Elissaios; Yao, Yansun; Goncharov, Alexander F.; Konopkova, Zuzana; Raptis, Constantine

doi:10.1103/PhysRevB.93.054101

Title: High-pressure structural study of MnF₂

Journal Article · Sun Feb 01 00:00:00 EST 2015 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.93.054101· OSTI ID:1248280

Stavrou, Elissaios ^[1]; Yao, Yansun ^[2]; Goncharov, Alexander F. ^[3]; Konopkova, Zuzana ^[4]; Raptis, Constantine ^[5]

Carnegie Institute of Washington, Washington, DC (United States); Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Univ. of Saskatchewan, Saskatoon, SK (Canada); Canadian Light Sources, Inc., Saskatoon, SK (Canada)
Carnegie Institute of Washington, Washington, DC (United States); Chinese Academy of Sciences (CAS), Hefei (China)
Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany)
National Technical Univ. of Athens, Athens (Greece)

In this study, manganese fluoride (MnF₂) with the tetragonal rutile-type structure has been studied using a synchrotron angle-dispersive powder x-ray diffraction and Raman spectroscopy in a diamond anvil cell up to 60 GPa at room temperature combined with first-principles density functional calculations. The experimental data reveal two pressure-induced structural phase transitions with the following sequence: rutile → SrI₂ type (3 GPa)→ α–PbCl₂ type (13 GPa). Complete structural information, including interatomic distances, has been determined in the case of MnF₂ including the exact structure of the debated first high-pressure phase. First-principles density functional calculations confirm this phase transition sequence, and the two calculated transition pressures are in excellent agreement with the experiment. Lattice dynamics calculations also reproduce the experimental Raman spectra measured for the ambient and high-pressure phases. The results are discussed in line with the possible practical use of rutile-type fluorides in general and specifically MnF₂ as a model compound to reveal the HP structural behavior of rutile-type SiO₂ (Stishovite).

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Research Organization:: Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC52-07NA27344

OSTI ID:: 1248280

Alternate ID(s):: OSTI ID: 1236529

Report Number(s):: LLNL-JRNL-678301; PRBMDO

Journal Information:: Physical Review B, Vol. 93, Issue 5; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 18 works

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