Ab initio studies on ammonium iodine under high pressure

doi:10.1088/1674-1056/ab8205

中国物理B ›› 2020, Vol. 29 ›› Issue (5): 53104-053104.doi: 10.1088/1674-1056/ab8205

• SPECIAL TOPIC—Recent advances in thermoelectric materials and devices • 上一篇下一篇

Ab initio studies on ammonium iodine under high pressure

Mengya Lu(鲁梦雅), Yanping Huang(黄艳萍), Fubo Tian(田夫波), Da Li(李达), Defang Duan(段德芳), Qiang Zhou(周强), Tian Cui(崔田)

1 State Key Laboratory of Superhard Materials, College of Physics, Jilin University, Changchun 130012, China;
2 School of Physical Science and Technology, Ningbo University, Ningbo 315211, China

收稿日期:2020-01-06 修回日期:2020-03-13 出版日期:2020-05-05 发布日期:2020-05-05
通讯作者: Fubo Tian, Tian Cui E-mail:tianfubo@jlu.edu.cn;cuitian@jlu.edu.cn
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11574109, 51632002, 51572108, 91745203, and 11574112), the National Key Research and Development Program of China (Grant Nos. 2016YFB0201204 and 2018YFA0305900), the Program for Changjiang Scholars and Innovative Research Team in University, China (Grant No. IRT_15R23), and the National Fund for Fostering Talents of Basic Science of China (Grant No. J1103202).

Ab initio studies on ammonium iodine under high pressure

Mengya Lu(鲁梦雅)¹, Yanping Huang(黄艳萍)¹, Fubo Tian(田夫波)¹, Da Li(李达)¹, Defang Duan(段德芳)¹, Qiang Zhou(周强)¹, Tian Cui(崔田)^2,1

1 State Key Laboratory of Superhard Materials, College of Physics, Jilin University, Changchun 130012, China;
2 School of Physical Science and Technology, Ningbo University, Ningbo 315211, China

Received:2020-01-06 Revised:2020-03-13 Online:2020-05-05 Published:2020-05-05
Contact: Fubo Tian, Tian Cui E-mail:tianfubo@jlu.edu.cn;cuitian@jlu.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11574109, 51632002, 51572108, 91745203, and 11574112), the National Key Research and Development Program of China (Grant Nos. 2016YFB0201204 and 2018YFA0305900), the Program for Changjiang Scholars and Innovative Research Team in University, China (Grant No. IRT_15R23), and the National Fund for Fostering Talents of Basic Science of China (Grant No. J1103202).

摘要/Abstract

摘要： Ammonium iodine (NH₄I) as an important member of hydrogen-rich compounds has attracted a great deal of attention owing to its interesting structural changes triggered by the relative orientations of adjacent ammonium ions. Previous studies of ammonium iodide have remained in the low pressure range experimentally, which we first extended to so high pressure (250 GPa). We have investigated the structures of ammonium iodine under high pressure through ab initio evolutionary algorithm and total energy calculations based on density functional theory. The static enthalpy calculations show that phase V is stable until 85 GPa where a new phase Ibam is identified. Calculations of phonon spectra show that the Ibam phase is stable between 85 GPa and 101 GPa and the Cm phase is stable up to 130 GPa. In addition, ammonium iodine dissociates into NH₃, H₂, and I₂ at 74 GPa. Subsequently, we analyzed phonon spectra and electronic band structures, finding that phonon softening is not the reason of dissociation and NH₄I is always a semiconductor within the pressure range.

关键词: hydrogen-rich compounds, high pressure, phase transition

Abstract: Ammonium iodine (NH₄I) as an important member of hydrogen-rich compounds has attracted a great deal of attention owing to its interesting structural changes triggered by the relative orientations of adjacent ammonium ions. Previous studies of ammonium iodide have remained in the low pressure range experimentally, which we first extended to so high pressure (250 GPa). We have investigated the structures of ammonium iodine under high pressure through ab initio evolutionary algorithm and total energy calculations based on density functional theory. The static enthalpy calculations show that phase V is stable until 85 GPa where a new phase Ibam is identified. Calculations of phonon spectra show that the Ibam phase is stable between 85 GPa and 101 GPa and the Cm phase is stable up to 130 GPa. In addition, ammonium iodine dissociates into NH₃, H₂, and I₂ at 74 GPa. Subsequently, we analyzed phonon spectra and electronic band structures, finding that phonon softening is not the reason of dissociation and NH₄I is always a semiconductor within the pressure range.

Key words: hydrogen-rich compounds, high pressure, phase transition

中图分类号: (Ab initio calculations)

31.15.A-

61.50.Ah (Theory of crystal structure, crystal symmetry; calculations and modeling) 61.82.Fk (Semiconductors)

鲁梦雅, 黄艳萍, 田夫波, 李达, 段德芳, 周强, 崔田. Ab initio studies on ammonium iodine under high pressure[J]. 中国物理B, 2020, 29(5): 53104-053104.

Mengya Lu(鲁梦雅), Yanping Huang(黄艳萍), Fubo Tian(田夫波), Da Li(李达), Defang Duan(段德芳), Qiang Zhou(周强), Tian Cui(崔田). Ab initio studies on ammonium iodine under high pressure[J]. Chin. Phys. B, 2020, 29(5): 53104-053104.

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Ab initio studies on ammonium iodine under high pressure

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