A novel MgHe compound under high pressure

doi:10.1088/1674-1056/ad77b5

中国物理B ›› 2024, Vol. 33 ›› Issue (11): 116202-116202.doi: 10.1088/1674-1056/ad77b5

A novel MgHe compound under high pressure

Jurong Zhang(张车荣)^1,†, Lebin Chang(常乐斌)¹, Suchen Ji(纪苏宸)¹, Lanci Guo(郭兰慈)¹, and Yuhao Fu(付钰豪)^2,‡

1 School of Physics and Electronics, Shandong Normal University, Jinan 250014, China;
2 State Key Laboratory of Superhard Materials, Key Laboratory of Material Simulation Methods & Software of Ministry of Education, College of Physics, Jilin University, Changchun 130012, China

收稿日期:2024-06-07 修回日期:2024-09-03 接受日期:2024-09-06 出版日期:2024-11-15 发布日期:2024-11-15
基金资助:
Project supported by the Natural Science Foundation of Shandong Province (Grant No. ZR202103010004), the China Postdoctoral Science Foundation (Certificate Nos. 2023T160396 and 2021M691980), the National Natural Science Foundation of China (Grant Nos. 12204280 and 12147135), and the Youth Innovation Team Plan of Colleges and Universities in Shandong Province (Grant No. 2023KJ350).

A novel MgHe compound under high pressure

Jurong Zhang(张车荣)^1,†, Lebin Chang(常乐斌)¹, Suchen Ji(纪苏宸)¹, Lanci Guo(郭兰慈)¹, and Yuhao Fu(付钰豪)^2,‡

1 School of Physics and Electronics, Shandong Normal University, Jinan 250014, China;
2 State Key Laboratory of Superhard Materials, Key Laboratory of Material Simulation Methods & Software of Ministry of Education, College of Physics, Jilin University, Changchun 130012, China

Received:2024-06-07 Revised:2024-09-03 Accepted:2024-09-06 Online:2024-11-15 Published:2024-11-15
Contact: Jurong Zhang, Yuhao Fu E-mail:zjr@calypso.cn;fuyuhaoy@gmail.com
Supported by:
Project supported by the Natural Science Foundation of Shandong Province (Grant No. ZR202103010004), the China Postdoctoral Science Foundation (Certificate Nos. 2023T160396 and 2021M691980), the National Natural Science Foundation of China (Grant Nos. 12204280 and 12147135), and the Youth Innovation Team Plan of Colleges and Universities in Shandong Province (Grant No. 2023KJ350).

摘要/Abstract

摘要： Helium, with a full-shell electronic structure, is the most inert element in the periodic table at atmospheric pressure. The study of the reaction between helium and other non-noble-gas elements as well as relevant compounds has attracted great attention in the fields of chemistry, physics, materials and planetary science. In this study, we found a stable compound of MgHe with $P$6$_{3}/{mmc}$ symmetry at pressures above 795 GPa within zero-point energy. Thermodynamic stability calculations of $P$6$_{3}/mmc$ phase at high temperatures and pressures indicate that this structure may exist in the interior of the super-Earth and Neptune. Our further simulations on the electron localization function and Bader analysis show that the predicted compound is an electride with $-1.093e$ in the quantized interstitial quasiatom (ISQ) orbitals, which are localized at interstitial sites in the crystal lattice. Our study provides a theoretical basis for studying the physical and chemical properties of MgHe and the existence of MgHe in gaseous planets.

关键词: high pressure, first-principles calculations, structure prediction

Abstract: Helium, with a full-shell electronic structure, is the most inert element in the periodic table at atmospheric pressure. The study of the reaction between helium and other non-noble-gas elements as well as relevant compounds has attracted great attention in the fields of chemistry, physics, materials and planetary science. In this study, we found a stable compound of MgHe with $P$6$_{3}/{mmc}$ symmetry at pressures above 795 GPa within zero-point energy. Thermodynamic stability calculations of $P$6$_{3}/mmc$ phase at high temperatures and pressures indicate that this structure may exist in the interior of the super-Earth and Neptune. Our further simulations on the electron localization function and Bader analysis show that the predicted compound is an electride with $-1.093e$ in the quantized interstitial quasiatom (ISQ) orbitals, which are localized at interstitial sites in the crystal lattice. Our study provides a theoretical basis for studying the physical and chemical properties of MgHe and the existence of MgHe in gaseous planets.

Key words: high pressure, first-principles calculations, structure prediction

中图分类号: (High-pressure effects in solids and liquids)

62.50.-p

71.20.-b (Electron density of states and band structure of crystalline solids) 88.10.gc (Simulation; prediction models) 64.70.K (Solid-solid transitions)

Jurong Zhang(张车荣), Lebin Chang(常乐斌), Suchen Ji(纪苏宸), Lanci Guo(郭兰慈), and Yuhao Fu(付钰豪). A novel MgHe compound under high pressure[J]. 中国物理B, 2024, 33(11): 116202-116202.

Jurong Zhang(张车荣), Lebin Chang(常乐斌), Suchen Ji(纪苏宸), Lanci Guo(郭兰慈), and Yuhao Fu(付钰豪). A novel MgHe compound under high pressure[J]. Chin. Phys. B, 2024, 33(11): 116202-116202.

参考文献

[1] Vopson M M 2021 AIP Advances 11 105317
[2] Ezer D and Cameron A 1971 Ap&SS 14 399
[3] Savage B D and Sembach K R 1996 ARA&A 34 279
[4] Hubbard W, Nellis W, Mitchell A, Holmes N, Limaye S and McCandless P 1991 Science 253 648
[5] Helled R, Anderson J D, Podolak M and Schubert G 2010 Astrophys. J. 726 15
[6] MacFarlane J J and Hubbard W B 1982 International Astronomical Union Colloquium 60 111
[7] Miao M S, Wang X L, Brgoch J, Spera F, Jackson M G, Kresse G and Lin H Q 2015 J. Am. Chem. Soc. 137 14122
[8] Loubeyre P, Jean-Louis M, LeToullec R and Charon-Gérard L 1993 Phys. Rev. Lett. 70 178
[9] Gao H, Sun J, Pickard C J and Needs R J 2019 Phys. Rev. Mater. 3 015002
[10] Plisson T, Weck G and Loubeyre P 2014 Phys. Rev. Lett. 113 025702
[11] Kooi M and Schouten J 1999 Phys. Rev. B 60 12635
[12] Yu X, Zhu J, Du S, Xu H, Vogel S C, Han J, Germann T C, Zhang J, Jin C and Francisco J S 2014 Proc. Natl. Acad. Sci. USA 111 10456
[13] Dyadin Y A, Larionov É G, Aladko E Y, Manakov A Y, Zhurko F V, Mikina T V, Komarov V Y and Grachev E V 1999 J. Struct. Chem. 40 790
[14] Teeratchanan P and Hermann A 2015 J. Chem. Phys. 143 154507
[15] Liu H, Yao Y and Klug D D 2015 Phys. Rev. B 91 014102
[16] Teeratchanan P and Hermann A 2015 J. Chem. Phys. 143 154507
[17] Dong X, Oganov A R, Goncharov A F, Stavrou E, Lobanov S, Saleh G, Qian G R, Zhu Q, Gatti C and Deringer V L 2017 Nat. Chem. 9 440
[18] Liu Z, Botana J, Hermann A, Valdez S, Zurek E, Yan D, Lin H Q and Miao M S 2018 Nat. Commun. 9 4383
[19] Ninet S, Weck G, Loubeyre P and Datchi F 2011 Phys. Rev. B. 83 134107
[20] Vos W, Finger L, Hemley R, Hu J, Mao H and Schouten J 1992 Nature 358 46
[21] Li Y, Feng X, Liu H, Hao J, Redfern S A, Lei W, Liu D and Ma Y 2018 Nat. Commun. 9 722
[22] Shi J, Cui W, Hao J, Xu M, Wang X and Li Y 2020 Nat. Commun. 11 1
[23] Gao H, Liu C, Shi J, Pan S, Huang T, Lu X, Wang H T, Xing D and Sun J 2022 Phys. Rev. Lett. 128 035702
[24] Pan S, Huang T, Vazan A, Liang Z, Liu C, Wang J, Pickard C J, Wang H T, Xing D and Sun J 2023 Nat. Commun. 14 1165
[25] Li P, Gao G, Wang Y and Ma Y 2010 J. Phys. Chem. C 114 21745
[26] Wang Y, Lv J, Zhu L and Ma Y 2010 Phys. Rev. B. 82 094116
[27] Wang Y, Lv J, Zhu L and Ma Y 2012 Comput. Phys. Commun. 183 2063
[28] Zhang J, Liu H, Ma Y and Chen C 2022 Natl. Sci. Rev. 9 nwab168
[29] Zhong X, Sun Y, Iitaka T, Xu M, Liu H, Hemley R J, Chen C and Ma Y 2022 J. Am. Chem. Soc. 144 13394
[30] Zhu L, Liu H, Pickard C J, Zou G and Ma Y 2014 Nat. Chem. 6 644
[31] Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[32] Kresse G and Furthmüller J 1996 Phys. Rev. B. 54 11169
[33] Kohn W and Sham L J 1965 Phys. Rev. 140 A1133
[34] Hohenberg P and Kohn W 1964 Phys. Rev. 136 B864
[35] Kresse G and Joubert D 1999 Phys. Rev. B 59 1758
[36] Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[37] Zhong X, Li X, Yang L, Wang D, Qu X and Liu H 2021 J. Phys. Chem. Lett. 12 1671
[38] Togo A, Oba F and Tanaka I 2008 Phys. Rev. B 78 134106
[39] Baroni S, Giannozzi P and Testa A 1987 Phys. Rev. Lett. 58 1861
[40] Monserrat B, Drummond N D, Pickard C J and Needs R J 2014 Phys. Rev. Lett. 112 055504
[41] Zhu Q, Oganov A R and Lyakhov A O 2013 PCCP 15 7696
[42] McMahan A and Moriarty J A 1983 Phys. Rev. B 27 3235
[43] Stinton G W, MacLeod S G, Cynn H, Errandonea D, Evans W J, Proctor J E, Meng Y and McMahon M I 2014 Phys. Rev. B. 90 134105
[44] Takemura K, Minomura S and Shimomura O 1982 Phys. Rev. Lett. 49 1772
[45] Silvi B and Savin A 1994 Nature 371 683
[46] Ma Y, Eremets M, Oganov A R, Xie Y, Trojan I, Medvedev S, Lyakhov A O, Valle M and Prakapenka V 2009 Nature 458 182
[47] Lv J, Wang Y, Zhu L and Ma Y 2011 Phys. Rev. Lett. 106 015503
[48] Marqués M, Ackland G, Lundegaard L, Stinton G, Nelmes R, McMahon M and Contreras-García J 2009 Phys. Rev. Lett. 103 115501
[49] Bader R F 1985 Acc. Chem. Res. 18 9
[50] Nettelmann N, Helled R, Fortney J and Redmer R 2013 Planet. Space Sci. 77 143
[51] McWilliams R S, Spaulding D K, Eggert J H, Celliers P M, Hicks D G, Smith R F, Collins G W and Jeanloz R 2012 Science 338 1330
[52] Valencia D, O’Connell R J and Sasselov D 2006 Icar 181 545

A novel MgHe compound under high pressure

A novel MgHe compound under high pressure

RichHTML

PDF (PC)

赞

可视化

摘要/Abstract

引用本文

使用本文

参考文献

相关文章 15

Metrics

本文评价

推荐阅读 0

[1]	Yunxi Qi(戚云西), Jun Zhao(赵俊), and Hui Zeng(曾晖). Strain-tuned electronic and valley-related properties in Janus monolayers of SWSiX₂ (X = N, P, As)[J]. 中国物理B, 2024, 33(9): 96302-096302.
[2]	Qian Wang(王乾), Da-Wei Wu(邬大为), Guang-Hua Guo(郭光华), Meng-Qiu Long(龙孟秋), and Yun-Peng Wang(王云鹏). Alternating spin splitting of electronic and magnon bands in two-dimensional altermagnetic materials[J]. 中国物理B, 2024, 33(9): 97507-097507.
[3]	Saisai Wang(王赛赛), Xinyu Zhao(赵鑫宇), Kuo Hu(胡阔), Bingtao Feng(丰丙涛), Xuyuan Hou(侯旭远), Yiming Zhang(张羿鸣), Shucheng Liu(刘书成), Yuchen Shang(尚宇琛), Zhaodong Liu(刘兆东), Mingguang Yao(姚明光), and Bingbing Liu(刘冰冰). Pressure generation under deformation in a large-volume press[J]. 中国物理B, 2024, 33(9): 98104-098104.
[4]	Lei Fu(伏磊), Shasha Li(李沙沙), Xiangyan Bo(薄祥䶮), Sai Ma(马赛), Feng Li(李峰), and Yong Pu(普勇). Two-dimensional Cr₂Cl₃S₃ Janus magnetic semiconductor with large magnetic exchange interaction and high-T_C[J]. 中国物理B, 2024, 33(9): 96301-096301.
[5]	Xiao-Zhen Yan(颜小珍), Xing-Zi Zhou(周幸姿), Chao-Fei Liu(刘超飞), Yin-Li Xu(徐寅力), Yi-Bin Huang(黄毅斌), Xiao-Wei Sheng(盛晓伟), and Yang-Mei Chen(陈杨梅). First-principles study on stability and superconductivity of ternary hydride LaYH_x (x =2, 3, 6 and 8)[J]. 中国物理B, 2024, 33(8): 86301-086301.
[6]	Ping He(何萍), Jinying Yang(杨金颖), Qiusa Ren(任秋飒), Binbin Wang(王彬彬), Guangheng Wu(吴光恒), and Enke Liu(刘恩克). Electronic transport evolution across the successive structural transitions in Ni_50-xFe_xTi₅₀ shape memory alloys[J]. 中国物理B, 2024, 33(7): 77201-077201.
[7]	Xiao-Long Pan(潘小龙), Hao Wang(王豪), Lei Liu(柳雷), Xiang-Rong Chen(陈向荣), and Hua-Yun Geng(耿华运). First-principles study of structural and electronic properties of multiferroic oxide Mn₃TeO₆ under high pressure[J]. 中国物理B, 2024, 33(7): 76102-076102.
[8]	Tao Li(李涛), Shuyang Wang(王舒阳), Xuliang Chen(陈绪亮), Chunhua Chen(陈春华), Yong Fang(房勇), and Zhaorong Yang(杨昭荣). Pressure-induced magnetic phase and structural transition in SmSb₂[J]. 中国物理B, 2024, 33(6): 66401-066401.
[9]	Jiajun Chen(陈佳骏), Xindeng Lv(吕心邓), Simin Li(李思敏), Yaqian Dan(但雅倩), Yanping Huang(黄艳萍), and Tian Cui(崔田). Unveiling the pressure-driven metal-semiconductor-metal transition in the doped TiS₂[J]. 中国物理B, 2024, 33(6): 67104-067104.
[10]	Xiaoxin Wu(武晓鑫), Yingjian Wang(王颖健), Siqi Li(李思琪), Juncheng Lv(吕俊呈), Jingshu Wang(王婧姝), Lihua Yang(杨丽华), Qi Zhang(张旗), Yanqing Liu(刘艳清), Junkai Zhang(张俊凯), and Hongsheng Jia(贾洪声). High-pressure study on calcium azide (Ca(N₃)₂): Bending of azide ions stabilizes the structure[J]. 中国物理B, 2024, 33(5): 56201-056201.
[11]	Zihang Jia(贾子航), Bo Zhou(周波), Zhenyi Jiang(姜振益), and Xiaodong Zhang(张小东). Regulating the dopant clustering in LiZnAs-based diluted magnetic semiconductor[J]. 中国物理B, 2024, 33(5): 58101-058101.
[12]	Xinyue Wu(吴新月), Shumin Guo(郭淑敏), Jianning Guo(郭鉴宁), Su Chen(陈诉), Yulong Wang(王煜龙), Kexin Zhang(张可欣), Chengcheng Zhu(朱程程), Chenchen Liu(刘晨晨), Xiaoli Huang(黄晓丽), Defang Duan(段德芳), and Tian Cui(崔田). Robust T_c in element molybdenum up to 160 GPa[J]. 中国物理B, 2024, 33(4): 47406-047406.
[13]	Wenjia Liang(梁文嘉), Xiaojun Xiang(向晓君), Qian Li(李倩), Hao Liang(梁浩), and Fang Peng(彭放). Stability and melting behavior of boron phosphide under high pressure[J]. 中国物理B, 2024, 33(4): 46201-046201.
[14]	Yu-Xian Yang(杨宇贤) and Chang-Wen Zhang(张昌文). Spin direction dependent quantum anomalous Hall effect in two-dimensional ferromagnetic materials[J]. 中国物理B, 2024, 33(4): 47101-047101.
[15]	Yiping Gao(高一平), Chenchen Liu(刘晨晨), Can Tian(田灿), Chengcheng Zhu(朱程程), Xiaoli Huang(黄晓丽), and Tian Cui(崔田). Pressure-induced structural transitions and metallization in ZrSe₂[J]. 中国物理B, 2024, 33(12): 126104-126104.