文章基本信息

标题：Electronic structure of dense solid oxygen from insulator to metal investigated with X-ray Raman scattering
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作者：Hiroshi Fukui ; Hiroshi Fukui ; Le The Anh 等
期刊名称：Proceedings of the National Academy of Sciences
印刷版ISSN：0027-8424
电子版ISSN：1091-6490
出版年度：2019
卷号：116
期号：43
页码：21385-21391
DOI：10.1073/pnas.1905771116
出版社：The National Academy of Sciences of the United States of America
摘要：Electronic structures of dense solid oxygen have been investigated up to 140 GPa with oxygen K -edge X-ray Raman scattering spectroscopy with the help of ab initio calculations based on density functional theory with semilocal metageneralized gradient approximation and nonlocal van der Waals density functionals. The present study demonstrates that the transition energies (Pi*, Sigma*, and the continuum) increase with compression, and the slopes of the pressure dependences then change at 94 GPa. The change in the slopes indicates that the electronic structure changes at the metallic transition. The change in the Pi* and Sigma* bands implies metallic characteristics of dense solid oxygen not only in the crystal a–b plane but also parallel to the c axis. The pressure evolution of the spectra also changes at ∼40 GPa. The experimental results are qualitatively reproduced in the calculations, indicating that dense solid oxygen transforms from insulator to metal via the semimetallic transition..
关键词：dense solid oxygen ; electronic structure ; insulator–metal transition ; X;ray Raman scattering ; DFT calculation