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Anomalous optical and electronic properties of dense sodium |
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| Authors: | Dafang Li Baotian Wang Hongliang Shi Shaoping Zhu Ping Zhang |
| Affiliation: | a LCP, Institute of Applied Physics and Computational Mathematics, PO Box 8009, Beijing 100088, People's Republic of China b National Laboratory of Superhard Materials, Jilin University, Changchun 130012, People's Republic of China c Institute of Theoretical Physics and Department of Physics, Shanxi University, Taiyuan 030006, People's Republic of China d SKLSM, Institute of Semiconductors, Chinese Academy of Sciences, PO Box 912, Beijing 100083, People's Republic of China e Center for Applied Physics and Technology, Peking University, Beijing 100871, People's Republic of China |
| Abstract: | Based on the density functional theory, we systematically study the optical and electronic properties of the insulating dense sodium phase (Na-hp4) reported recently (Ma et al., 2009). The structure is found optically anisotropic. Through Bader analysis, we conclude that ionicity exists in the structure and becomes stronger with increasing pressure. |
| Keywords: | Optical property First-principles method Bader analysis Dense sodium phase |
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