Abstract The equilibrium lattice constant, the cohesive energy and the electronic properties of light metal hydrides LiXH3 and XLiH3 (X=Be, B or C) with perovskite lattice structures have been investigated by using the pseudopotential plane-wave method. Large energy gap of LiBeH3 indicates that it is insulating, but other investigated hydrides are metallic. The pressure-induced metallization of LiBeH3 is found at about 120GPa, which is attributed to the increase of Be-p electrons with pressure. The electronegativity of the p electrons of X atom is responsible for the metallicity of the investigated LiXH3 hydrides, but the electronegativity of the s electrons of X atom plays an important role in the metallicity of the investigated XLiH3 hydrides. In order to deeply understand the investigated hydrides, their optical properties have also been investigated. The optical absorption of either LiBeH3 or BeLiH3 has a strong peak at about 5eV, showing that their optical responses are qualitatively similar. It is also found that the optical responses of other investigated hydrides are stronger than those of LiBeH3 and BeLiH3 in lower energy ranges, especially in the case of CLiH3.
Received: 09 November 2007
Revised: 25 December 2007
Accepted manuscript online:
Fund: Project supported by the
National Natural Science Foundation of China (Grant Nos 10574053 and
10674053), the 2004 NCET and 2003 EYTP of MOE of China, the National
Basic Research Program of China (Grant Nos 2005CB724400 and
2001CB711201), and the Cultivati
Cite this article:
San Xiao-Jiao(伞晓娇), He Zhi(何志), Ma Yan-Ming(马琰铭), Cui Tian(崔田), Liu Bing-Bing(刘冰冰), and Zou Guang-Tian(邹广田) Electronic structure and optical properties of LiXH3 and XLiH3 (X=Be, B or C) 2008 Chin. Phys. B 17 2222
Altmetric calculates a score based on the online attention an article receives. Each coloured thread in the circle represents a different type of online attention. The number in the centre is the Altmetric score. Social media and mainstream news media are the main sources that calculate the score. Reference managers such as Mendeley are also tracked but do not contribute to the score. Older articles often score higher because they have had more time to get noticed. To account for this, Altmetric has included the context data for other articles of a similar age.
