| Electronic structure and optical properties of LiXH3 and XLiH3 （X= Be,B or C） |
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| 引用本文： | 伞晓娇,何志,马琰铭,崔田,刘冰冰,邹广田. Electronic structure and optical properties of LiXH3 and XLiH3 （X= Be,B or C）[J]. 中国物理 B, 2008, 17(6): 2222-2228 |
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| 作者姓名： | 伞晓娇 何志 马琰铭 崔田 刘冰冰 邹广田 |
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| 作者单位： | National Laboratory of Superhard Materials, JilinUniversity, Changchun 130012, China;National Laboratory of Superhard Materials, JilinUniversity, Changchun 130012, China;National Laboratory of Superhard Materials, JilinUniversity, Changchun 130012, China;National Laboratory of Superhard Materials, JilinUniversity, Changchun 130012, China;National Laboratory of Superhard Materials, JilinUniversity, Changchun 130012, China;National Laboratory of Superhard Materials, JilinUniversity, Changchun 130012, China |
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| 基金项目： | Project supported by theNational Natural Science Foundation of China (Grant Nos 10574053 and10674053), the 2004 NCET and 2003 EYTP of MOE of China, the NationalBasic Research Program of China (Grant Nos 2005CB724400 and2001CB711201), and the Cultivati |
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| 摘 要： | 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 120 GPa, 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 5 eV, 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.
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| 关 键 词： | 水平波 氢化物 金属 电子结构 光学 |
| 收稿时间： | 2007-11-09 |
Electronic structure and optical properties of LiXH3 and XLiH3 (X=Be, B or C) |
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| San Xiao-Jiao,He Zhi,Ma Yan-Ming,Cui Tian,Liu Bing-Bing and Zou Guang-Tian. Electronic structure and optical properties of LiXH3 and XLiH3 (X=Be, B or C)[J]. Chinese Physics B, 2008, 17(6): 2222-2228 |
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| Authors: | San Xiao-Jiao He Zhi Ma Yan-Ming Cui Tian Liu Bing-Bing Zou Guang-Tian |
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| Affiliation: | National Laboratory of Superhard Materials, JilinUniversity, Changchun 130012, China |
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| Abstract: | The equilibrium lattice constant, the cohesive energy and theelectronic properties of light metal hydrides LiXH3 andXLiH3 (X=Be, B or C) with perovskite lattice structureshave been investigated by using the pseudopotential plane-wavemethod. Large energy gap of LiBeH3 indicates that it isinsulating, but other investigated hydrides are metallic. Thepressure-induced metallization of LiBeH3 is found at about120GPa, which is attributed to the increase of Be-p electrons withpressure. The electronegativity of the p electrons of X atom isresponsible for the metallicity of the investigated LiXH3hydrides, but the electronegativity of the s electrons of X atomplays an important role in the metallicity of the investigatedXLiH3 hydrides. In order to deeply understand theinvestigated hydrides, their optical properties have also beeninvestigated. The optical absorption of either LiBeH3 orBeLiH3 has a strong peak at about 5eV, showing that theiroptical responses are qualitatively similar. It is also found thatthe optical responses of other investigated hydrides are strongerthan those of LiBeH3 and BeLiH3 in lower energy ranges,especially in the case of CLiH3. |
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| Keywords: | plane-wave method metal hydrides electronic structure optical properties |
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