高压下NaBH4和NaBH6的电子能带和声子结构的第一性原理计算研究
First-Principles Calculation on Electronic Band Structure and Phonon Structure for NaBH4 and NaBH6 at High Pressures
DOI: 10.12677/CMP.2021.101001, PDF,    国家自然科学基金支持
作者: 化一茹, 柏 衍, 郝晓峰, 侯 宇：南京邮电大学电子与光学工程学院，江苏 南京；吴思璇：南京邮电大学理学院，江苏 南京；李 斌：南京邮电大学理学院，江苏 南京；江苏省新能源技术工程实验室，江苏 南京；南京大学固体微结构国家实验室，江苏 南京；陈 伟, 程 杰, 刘胜利：南京邮电大学理学院，江苏 南京；江苏省新能源技术工程实验室，江苏 南京
关键词: 储氢材料；相变；晶格结构；第一性原理计算；Hydrogen Storage Materials； Phase Transition； Lattice Structure； First-Principles Calculation
摘要: 本文采用基于密度泛函理论的第一性原理计算方法和基于进化算法的晶体结构搜索，研究了配位型储氢材料NaBH4和NaBH6在高压下的结构相变，讨论了高压稳定相的电子能带结构和晶格动力学性质。高压下的NaBH4表现出绝缘特征，其带隙约为5 eV，与金刚石的带隙宽度接近，为超宽带隙(UWBG)材料。随着H比例的提高，高压下的NaBH6显示出金属性，表明高压下的NaBHn材料可通过H含量来调制绝缘-金属转变。声子谱的计算还表明，该系列材料具有高达约1000 cm−1 (约30 THz)的声子带隙，可作为潜在的声子晶体材料用于调制太赫兹频段弹性波的传播。
Abstract: First-principles calculation method based on density functional theory and crystal structure search based on evolutionary algorithm was used to study the structural phase transition of hydrogen storage materials NaBH4 and NaBH6 under high pressures. We discussed the electronic energy of the stable phase, band structure and lattice dynamics properties. NaBH4 shows insulation characteristics, and its band gap is about 5 eV, which is close to the band gap width of diamond, and is an ultra-wide band gap (UWBG) material. With the increase of H ratio, NaBH6 shows metallicity, indicating that NaBHn material can be modulated by the H content to realize the insulator-metal transition. The calculation of the phonon spectrum also shows a phonon band gap of up to about 1000 cm−1 (~30 THz), which can be used as a potential phononic crystal material to modulate the propagation of terahertz elastic waves.
文章引用：化一茹, 吴思璇, 李斌, 柏衍, 郝晓峰, 侯宇, 陈伟, 程杰, 刘胜利. 高压下NaBH4和NaBH6的电子能带和声子结构的第一性原理计算研究[J]. 凝聚态物理学进展, 2021, 10(1): 1-8. https://doi.org/10.12677/CMP.2021.101001

参考文献

[1] 毛宗强. 氢能——21世纪的绿色能源[M]. 北京: 化学工业出版社, 2005: 1-17.
[2] Johnston, B., Mayo, M.C. and Khare, A. (2005) Hydrogen: The Energy Source for the 21st Century. Technovation, 25, 569-585. [Google Scholar] [CrossRef] 
[3] [日]氢能协会. 宋永臣, 宁亚东, 金东旭则. 氢能技术[M]. 北京: 科学出版社, 2009: 10-13.
[4] 张健. 镁及其合金氢化物吸放氢性能及电子机制的研究[D]: [硕士学位论文]. 长沙: 湖南大学材料科学与程学院, 2009.
[5] 朱相丽. 国外储氢材料的研究现状[J]. 新材料产业, 2007(3): 54-60.
[6] Sakintuna, B., Lamari-Darkrim, F. and Hirscher, M. (2007) Metal Hydride Materials for Solid Hydrogen Storage: A Review. International Journal of Hydrogen Energy, 32, 1121-1140. [Google Scholar] [CrossRef] 
[7] Irani, R.S. (2002) Hydrogen Storage: High-Pressure Gas Con-tainment. MRS Bulletin, 27, 680-682. [Google Scholar] [CrossRef] 
[8] Biniwale, R.B., Rayalu, S., Devotta, S. and Ichikawa, M. (2008) Chemi-cal Hydrides: A Solution to High Capacity Hydrogen Storage and Supply. International Journal of Hydrogen Energy, 33, 360-365. [Google Scholar] [CrossRef] 
[9] Hood, D.M., Pitzer, R.M. and Schaefer III, H.F. (1979) Elec-tronic Structure of Homoleptic Transition Metal Hydrides: TiH4, VH4, CrH4, MnH4, FeH4, CoH4, and NiH4. The Journal of Chemical Physics, 71, 705-712. [Google Scholar] [CrossRef] 
[10] Adzic, G.D., Johnson, J.R., Reilly, J.J., McBreen, J., Mukerjee, S., Kumar, M.S., Srinivasan, S., et al. (1995) Cerium Content and Cycle Life of Multicomponent AB5 Hydride Electrodes. Journal of the Electrochemical Society, 142, 3429. [Google Scholar] [CrossRef] 
[11] Shaijumon, M.M., Bejoy, N. and Ramaprabhu, S. (2005) Catalytic Growth of Carbon Nanotubes over Ni/Cr Hydrotalcite-Type Anionic Clay and Their Hydrogen Storage Properties. Applied Surface Science, 242, 192-198. [Google Scholar] [CrossRef] 
[12] Poirier, E., Chahine, R., Benard, P., Cossement, D., Lafi, L., Melancon, E., Desilets, S., et al. (2004) Storage of Hydrogen on Single-Walled Carbon Nanotubes and Other Carbon Structures. Applied Physics A, 78, 961-967. [Google Scholar] [CrossRef] 
[13] Bogdanović, B. and Schwickardi, M. (1997) Ti-Doped Alkali Metal Aluminium Hydrides as Potential Novel Reversible Hydrogen Storage Materials. Journal of Alloys and Com-pounds, 253, 1-9. [Google Scholar] [CrossRef] 
[14] Yao, Y. and Klug, D.D. (2012) High-Pressure Phases of Lithium Borohydride LiBH 4: A First-Principles Study. Physical Review B, 86, Article ID: 064107. [Google Scholar] [CrossRef] 
[15] Lindemann, I., Borgschulte, A., Callini, E., Züttel, A., Schultz, L. and Gutfleisch, O. (2013) Insight into the Decomposition Pathway of the Complex Hydride Al3Li4(BH4)13. International Journal of Hydrogen Energy, 38, 2790-2795. [Google Scholar] [CrossRef] 
[16] Duan, D., Huang, X., Tian, F., Li, D., Yu, H., Liu, Y., Cui, T., et al. (2015) Pressure-Induced Decomposition of Solid Hydrogen Sulfide. Physical Review B, 91, Article ID: 180502. [Google Scholar] [CrossRef] 
[17] Bridgman, P.W. (1952) Physics of High Pressure.
[18] Born, M. and Huang, K. (1954) Dynamical Theory of Crystal Lattices. Clarendon Press, Oxford.
[19] Hartree, D.R. (1928) The Wave Mechanics of an Atom with a Non-Coulomb Central Field Part I Theory and Methods. Mathematical Pro-ceedings of the Cambridge Philosophical Society, 24, 89-110. [Google Scholar] [CrossRef] 
[20] Chandrasekar, N. (2012) Quantum Mechanics of Photons. Ad-vanced Studies in Theoretical Physics, 6, 391-397.
[21] Hohenberg, P. and Kohn, W. (1964) Inhomogeneous Electron Gas. Physical Review, 136, B864. [Google Scholar] [CrossRef] 
[22] Kohn, W. and Sham, L.J. (1965) Self-Consistent Equations In-cluding Exchange and Correlation Effects. Physical Review, 140, A1133. [Google Scholar] [CrossRef] 
[23] Oganov, A.R. and Glass, C.W. (2006) Crystal Structure Predic-tion Using ab Initio Evolutionary Techniques: Principles and Applications. The Journal of Chemical Physics, 124, Article ID: 244704. [Google Scholar] [CrossRef] [PubMed]
[24] Lyakhov, A.O., Oganov, A.R., Stokes, H.T. and Zhu, Q. (2013) New Developments in Evolutionary Structure Prediction Algorithm USPEX. Computer Physics Communications, 184, 1172-1182. [Google Scholar] [CrossRef] 
[25] Bushlanov, P.V., Blatov, V.A. and Oganov, A.R. (2019) Topolo-gy-Based Crystal Structure Generator. Computer Physics Communications, 236, 1-7. [Google Scholar] [CrossRef] 
[26] Schwarz, K., Blaha, P. and Madsen, G.K. (2002) Electronic Struc-ture Calculations of Solids Using the WIEN2k Package for Material Sciences. Computer Physics Communications, 147, 71-76. [Google Scholar] [CrossRef] 
[27] Perdew, J.P., Burke, K. and Ernzerhof, M. (1996) General-ized Gradient Approximation Made Simple. Physical Review Letters, 77, 3865. [Google Scholar] [CrossRef] 
[28] Giannozzi, P., Baroni, S., Bonini, N., Calandra, M., Car, R., Cavazzoni, C., Dal Corso, A., et al. (2009) Quantum Espresso: A Modular and Open-Source Software Project for Quantum Simulations of Materials. Journal of Physics: Condensed Matter, 21, Article ID: 395502. [Google Scholar] [CrossRef] [PubMed]

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