[1]蔡晴,刘欢欢,王玉兰,等.高压下Ca(BH4)2晶体结构相变的第一性原理研究[J].延边大学学报(自然科学版),2018,44(01):35-38.
　CAI Qing,LIU Huanhuan,WANG Yulan,et al.High-pressure phase transitions in Calcuim Borohydride fromfirst-principles calculations[J].Journal of Yanbian University,2018,44(01):35-38.
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高压下Ca(BH4)2晶体结构相变的第一性原理研究

《延边大学学报(自然科学版)》[ISSN:1004-4353/CN:22-1191/N] 卷: 第44卷 期数: 2018年01期 页码: 35-38 栏目: 基础科学研究 出版日期: 2018-03-20
Title:
High-pressure phase transitions in Calcuim Borohydride from first-principles calculations
作者:
蔡晴; 刘欢欢; 王玉兰; 刘艳辉*
延边大学 理学院, 吉林 延吉 133002
Author(s):
CAI Qing;  LIU Huanhuan;  WANG Yulan;  LIU Yanhui*
College of Science, Yanbian University, Yanji 133002, China
关键词:
第一性原理;  结构相变;  压强;  共价键
Keywords:
first-principles;  structural phase transition;  pressure;  covalent bond
分类号:
O521+.21
文献标志码:
A
摘要:
基于密度泛函理论第一性原理的赝势平面波方法,研究了高压下Ca(BH4)2的相变行为.研究结果表明,当压强点为3.72 GPa时,高压相 β -Ca(BH4)2的空间群为P4^-结构,相变时伴随4.4%的体积坍塌.电子态密度分析表明,Ca(BH4)2是具有5.0 eV带隙的绝缘体.根据电荷转移和密立根布局分析表明,Ca(BH4)2在相变时电荷主要由Ca原子向BH4单元转移,Ca2+与[BH4]-单元之间存在离子相互作用,单元内部B与H原子间形成共价键.
Abstract:
The phase transformation behavior of Ca(BH4)2 under high pressure is investigated, using the first principle of the plane wave pseudo-potential technology based on the density function theory(DFT). The results indicates that high-pressure β-Ca(BH4)2 phase become space group P4^- with the volume contraction of 4.4% when pressure-induced structural phase transition happened at 3.72 GPa. The analysis of electronic density of states showed that β-Ca(BH4)2 possess nonmetallic character with finite energy gaps of 5.0 eV. Moreover, according to the analysis of the charge transfer and Mulliken population analysis, electrons are transferred from the calcium atom to the [BH4]- unit when β-Ca(BH4)2 phase transformation takes place. In addition, there exists ionic interaction between Ca2+ and [BH4]- unit, covalent bond formed between B and H atoms within the unit.

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备注/Memo

收稿日期: 2017-10-06
*通信作者: 刘艳辉(1974—),女,教授,研究方向为高压下计算材料科学.

更新日期/Last Update: 2018-03-20