Chemical Trend of Pressure-Induced Metallization in Alkaline Earth Hydrides
Publication in refereed journal

香港中文大學研究人員

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摘要The pressure-induced metallization of alkaline earth hydrides was systematically investigated using ab initio methods. While BeH2 and MgH2 present different semimetallic phases, CaH2, SrH2, and BaH2 share the same metallic phase (P6/mmm). The metallization pressure shows an attractive decrease with each increment of metal radius, and this trend is well correlated with both the electronegativity of alkaline earth metals and the band gap of alkaline earth hydrides at ambient pressure. Our results are consistent with current experimental data, and the obtained trend has significant implications for designing and engineering metallic hydrides for energy applications.
著者Zhang C, Chen XJ, Zhang RQ, Lin HQ
期刊名稱Journal of Physical Chemistry C
出版年份2010
月份9
日期2
卷號114
期次34
出版社AMER CHEMICAL SOC
頁次14614 - 14617
國際標準期刊號1932-7447
語言英式英語
Web of Science 學科類別Chemistry; Chemistry, Physical; CHEMISTRY, PHYSICAL; Materials Science; Materials Science, Multidisciplinary; MATERIALS SCIENCE, MULTIDISCIPLINARY; Nanoscience & Nanotechnology; NANOSCIENCE & NANOTECHNOLOGY; Science & Technology - Other Topics

上次更新時間 2021-27-11 於 00:01