Structure of the metallic zeta-phase of oxygen and isosymmetric nature of the epsilon-zeta phase transition: Ab initio simulations

Ma  YM; Oganov  AR; Glass  CW

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Structure of the metallic zeta-phase of oxygen and isosymmetric nature of the epsilon-zeta phase transition: Ab initio simulations

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Using ab initio evolutionary methodology for crystal structure prediction, we explore metallic structures of oxygen at pressures in the range of 100-250 GPa. Two energetically competitive monoclinic structures of C2/c (4 mol/cell) and C2/m (8 mol/cell) were found as candidates for zeta-O-2. The C2/m structure is our preferred solution, providing slightly lower enthalpy and better agreement with experimental x-ray diffraction (XRD) pattern and Raman frequencies. Our theoretical prediction supports the isosymmetric nature of the epsilon-zeta transition, in accordance with the suggestion based on the powder XRD measurements Y. Akahama , Phys. Rev. Lett. 74, 4690 (1995). Moreover, we find that at least up to 250 GPa, oxygen remains a molecular solid and there is no post-zeta-phase in this pressure range.

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《Physical review, B. Condensed matter and materials physics》 |2007年第6期|4101-1-4101-5-0|共5页
作者
Ma YM; Oganov AR; Glass CW;
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作者单位

ETH, Dept Mat, Crystallog Lab, CH-8093 Zurich, Switzerland;

Jilin Univ, Natl Lab Superhard Mat, Changchun 130012, Peoples R China;

Moscow MV Lomonosov State Univ, Dept Geol, Moscow 119899, Russia;

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正文语种英语
中图分类固体物理学;
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CRYSTAL-STRUCTURE PREDICTION; AUGMENTED-WAVE METHOD; SOLID OXYGEN; GPA;

Structure of the metallic zeta-phase of oxygen and isosymmetric nature of the epsilon-zeta phase transition: Ab initio simulations

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