The role of CALYPSO in the discovery of high-Tc hydrogen-rich superconductors

doi:10.1088/1674-1056/ab4253

中国物理B ›› 2019, Vol. 28 ›› Issue (10): 107104-107104.doi: 10.1088/1674-1056/ab4253

所属专题： TOPICAL REVIEW — CALYPSO structure prediction methodology and its applications to materials discovery

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

The role of CALYPSO in the discovery of high-T_c hydrogen-rich superconductors

Wenwen Cui(崔文文), Yinwei Li(李印威)

Laboratory of Quantum Materials Design and Application, School of Physics and Electronic Engineering, Jiangsu Normal University, Xuzhou 221116, China

收稿日期:2019-06-20 修回日期:2019-09-05 出版日期:2019-10-05 发布日期:2019-10-05
通讯作者: Yinwei Li E-mail:yinwei_li@jsnu.edu.cn
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11804128 and 11722433), the Qing Lan Project of Jiangsu Province, China, and the Six Talent Peaks Project of Jiangsu Province, China.

The role of CALYPSO in the discovery of high-T_c hydrogen-rich superconductors

Wenwen Cui(崔文文), Yinwei Li(李印威)

Laboratory of Quantum Materials Design and Application, School of Physics and Electronic Engineering, Jiangsu Normal University, Xuzhou 221116, China

Received:2019-06-20 Revised:2019-09-05 Online:2019-10-05 Published:2019-10-05
Contact: Yinwei Li E-mail:yinwei_li@jsnu.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11804128 and 11722433), the Qing Lan Project of Jiangsu Province, China, and the Six Talent Peaks Project of Jiangsu Province, China.

摘要/Abstract

摘要： Hydrogen-rich compounds are promising candidates for high-T_c or even room-temperature superconductors. The search for high-T_c hydrides poses a major experimental challenge because there are many known hydrides and even more unknown hydrides with unusual stoichiometries under high pressure. The combination of crystal structure prediction and first-principles calculations has played an important role in the search for high-T_c hydrides, especially in guiding experimental synthesis. Crystal structure AnaLYsis by Particle Swarm Optimization (CALYPSO) is one of the most efficient methods for predicting stable or metastable structures from the chemical composition alone. This review summarizes the superconducting hydrides predicted using CALYPSO. We focus on two breakthroughs toward room-temperature superconductors initiated by CALYPSO:the prediction of high-T_c superconductivity in compressed hydrogen sulfide and lanthanum hydrides, both of which have been confirmed experimentally and have set new record T_c values. We also address the challenges and outlook in this field.

关键词: CALYPSO, structure prediction, hydrogen-rich superconductors

Abstract: Hydrogen-rich compounds are promising candidates for high-T_c or even room-temperature superconductors. The search for high-T_c hydrides poses a major experimental challenge because there are many known hydrides and even more unknown hydrides with unusual stoichiometries under high pressure. The combination of crystal structure prediction and first-principles calculations has played an important role in the search for high-T_c hydrides, especially in guiding experimental synthesis. Crystal structure AnaLYsis by Particle Swarm Optimization (CALYPSO) is one of the most efficient methods for predicting stable or metastable structures from the chemical composition alone. This review summarizes the superconducting hydrides predicted using CALYPSO. We focus on two breakthroughs toward room-temperature superconductors initiated by CALYPSO:the prediction of high-T_c superconductivity in compressed hydrogen sulfide and lanthanum hydrides, both of which have been confirmed experimentally and have set new record T_c values. We also address the challenges and outlook in this field.

Key words: CALYPSO, structure prediction, hydrogen-rich superconductors

中图分类号: (Density functional theory, local density approximation, gradient and other corrections)

71.15.Mb

74.25.Dw (Superconductivity phase diagrams) 74.70.-b (Superconducting materials other than cuprates) 74.25.Jb (Electronic structure (photoemission, etc.))

崔文文, 李印威. The role of CALYPSO in the discovery of high-T_c hydrogen-rich superconductors[J]. 中国物理B, 2019, 28(10): 107104-107104.

Wenwen Cui(崔文文), Yinwei Li(李印威). The role of CALYPSO in the discovery of high-T_c hydrogen-rich superconductors[J]. Chin. Phys. B, 2019, 28(10): 107104-107104.

参考文献 75

[31]	Li X, Liu H and Peng F 2016 Phys. Chem. Chem. Phys. 18 28791 doi: 10.1039/C6CP05702K
[1]	Van D and Kes P 2010 Phys. Today 63 38
[32]	Zheng S, Zhang S, Sun Y, Zhang J, Lin J, Yang G and Bergara A 2018 Front. Phys. 6 101 doi: 10.3389/fphy.2018.00101
[2]	Bardeen J, Cooper L N and Schrieffer J R 1957 Phys. Rev. 106 1175 doi: 10.1103/PhysRev.106.1175
[33]	Gao G, Wang H, Bergara A, Li Y, Liu G and Ma Y 2011 Phys. Rev. B 84 064118 doi: 10.1103/PhysRevB.84.064118
[3]	McMillan W L 1968 Phys. Rev. 167 331 doi: 10.1103/PhysRev.167.331
[34]	Cui W, Shi J, Liu H, Yao Y, Wang H, Iitaka T and Ma Y 2015 Sci. Rep. 5 13039 doi: 10.1038/srep13039
[4]	Ashcroft N 1968 Phys. Rev. Lett. 21 1748 doi: 10.1103/PhysRevLett.21.1748
[35]	Cheng Y, Zhang C, Wang T, Zhong G, Yang C and Chen X 2015 Sci. Rep. 5 16475 doi: 10.1038/srep16475
[5]	Ashcroft N 2004 Phys. Rev. Lett. 92 187002 doi: 10.1103/PhysRevLett.92.187002
[36]	Liu H, Li Y, Gao G, Tse J S and Naumov I I 2016 J. Phys. Chem. C 120 3458 doi: 10.1021/acs.jpcc.5b12009
[37]	Yuan Y, Li Y, Fang G, Liu G, Pei C, Li X, Zheng H, Yang K and Wang L 2019 Natl. Sci. Rev. 6 524 doi: 10.1093/nsr/nwz010
[6]	Dias R P and Silvera I F 2017 Science 355 715 doi: 10.1126/science.aal1579
[38]	Fu Y, Du X, Zhang L, Peng F, Zhang M, Pickard C J, Needs R J, Singh D J, Zheng W and Ma Y 2016 Chem. Mater. 28 1746 doi: 10.1021/acs.chemmater.5b04638
[7]	Goncharov A F and Struzhkin V V 2017 Science 357 eaam9736
[39]	Li Y, Hao J, Liu H, Li Y and Ma Y 2014 J. Chem. Phys. 140 174712 doi: 10.1063/1.4874158
[8]	Liu X D, Dalladay-Simpson P, Howie R T, Li B and Gregoryanz E 2017 Science 357 eaan2286
[40]	Li Y, Wang L, Liu H, Zhang Y, Hao J, Pickard C J, Nelson J R, Needs R J, Li W, Huang Y, Errea I, Calandra M, Mauri F and Ma Y 2016 Phys. Rev. B 93 020103
[41]	Zhang S, Wang Y, Zhang J, Liu H, Zhong X, Song H F, Yang G, Zhang L and Ma Y 2015 Sci. Rep. 5 15433 doi: 10.1038/srep15433
[9]	Wang Y, Lv J, Zhu L and Ma Y 2010 Phys. Rev. B 82 094116 doi: 10.1103/PhysRevB.82.094116
[42]	Zhong X, Wang H, Zhang J, Liu H, Zhang S, Song H F, Yang G, Zhang L and Ma Y 2016 Phys. Rev. Lett. 116 057002 doi: 10.1103/PhysRevLett.116.057002
[10]	Wang Y, Lv J, Zhu L and Ma Y 2012 Comput. Phys. Commun. 183 2063 doi: 10.1016/j.cpc.2012.05.008
[43]	Lu S, Wu M, Liu H, Tse J S and Yang B 2015 RSC Adv. 5 45812 doi: 10.1039/C5RA06998J
[11]	Gao B, Gao P, Lu S, Lv J, Wang Y and Ma Y 2019 Sci. Bull. 64 301 doi: 10.1016/j.scib.2019.02.009
[12]	Shi J, Cui W, Botti S and Marques M A L 2018 Phys. Rev. Mater. 2 023604 doi: 10.1103/PhysRevMaterials.2.023604
[44]	Chen C, Xu Y, Sun X and Wang S 2015 J. Phys. Chem. C 119 17039 doi: 10.1021/acs.jpcc.5b01653
[13]	Li Y, Feng X, Liu H, Hao J, Redfern S A T, Lei W, Liu D and Ma Y 2018 Nat. Commun. 9 722 doi: 10.1038/s41467-018-03200-4
[45]	Xiaozhen Y, Yangmei C, Xiaoyu K and Shikai X 2015 J. Chem. Phys. 143 218
[14]	Li Y, Hao J, Liu H, Lu S and Tse J S 2015 Phys. Rev. Lett. 115 105502 doi: 10.1103/PhysRevLett.115.105502
[46]	Collins M J, Ratcliffe C I and Ripmeester J A 1989 J. Phys. Chem. 93 7495 doi: 10.1021/j100358a046
[15]	Zhao Z, Zhang S, Yu T, Xu H, Bergara A and Yang G 2019 Phys. Rev. Lett. 122 97002 doi: 10.1103/PhysRevLett.122.097002
[47]	Cockcroft J K and Fitch A N 1990 Z. Krist. 193 1
[16]	Li Y, Wang Y, Pickard C J, Needs R J, Wang Y and Ma Y 2015 Phys. Rev. Lett. 114 125501 doi: 10.1103/PhysRevLett.114.125501
[48]	Endo S, Ichimiya N, Koto K, Sasaki S and Shimizu H 1994 Phys. Rev. B 50 5865 doi: 10.1103/PhysRevB.50.5865
[17]	Wang X, Li Y, Pang Y X, Sun Y, Zhao X G, Wang J R and Zhang L 2018 Sci. Chin. Phys. Mech. Astron. 61 107311 doi: 10.1007/s11433-018-9207-9
[49]	Shimizu H, Nakamichi Y and Sasaki S 1991 J. Chem. Phys. 95 2036
[18]	Sun Y, Wang X, Zhao X G, Shi Z and Zhang L 2018 J. Semicond. 39 72001 doi: 10.1088/1674-4926/39/7/072001
[50]	Sakashita M, Yamawaki H, Fujihisa H, Aoki K, Sasaki S and Shimizu H 1997 Phys. Rev. Lett. 79 1082 doi: 10.1103/PhysRevLett.79.1082
[19]	Zhang L, Wang Y, Lv J and Ma Y 2017 Nat. Rev. Mater. 2 17005 doi: 10.1038/natrevmats.2017.5
[51]	Rousseau R, Boero M, Bernasconi M, Parrinello M and Terakura K 2000 Phys. Rev. Lett. 85 1254 doi: 10.1103/PhysRevLett.85.1254
[20]	Wang Y, Lv J, Li Q, Wang H and Ma Y 2018 Handbook Mater. Model.: Appl.: Curr. Emerging Mater. 1-28
[52]	Errea I, Calandra M, Pickard C J, Nelson J, Needs R J, Li Y, Liu H, Zhang Y, Ma Y and Mauri F 2015 Phys. Rev. Lett. 114 157004 doi: 10.1103/PhysRevLett.114.157004
[21]	Drozdov A P, Eremets M I, Troyan I A, Ksenofontov V and Shylin S I 2015 Nature 525 73 doi: 10.1038/nature14964
[53]	Errea I, Calandra M, Pickard C J, Nelson J R, Needs R J, Li Y, Liu H, Zhang Y, Ma Y and Mauri F 2016 Nature 532 81 doi: 10.1038/nature17175
[22]	Somayazulu M, Ahart M, Mishra A K, Geballe Z M, Baldini M, Meng Y, Struzhkin V V and Hemley R J 2019 Phys. Rev. Lett. 122 27001 doi: 10.1103/PhysRevLett.122.027001
[54]	Akashi R, Kawamura M, Tsuneyuki S, Nomura Y and Arita R 2015 Phys. Rev. B. 91 224513 doi: 10.1103/PhysRevB.91.224513
[23]	Drozdov A P, Kong P P, Minkov V S, Besedin S P, Kuzovnikov M A, Mozaffari S, Balicas L, Balakirev F F, Graf D E, Prakapenka V B, Greenberg E, Knyazev D A, Tkacz M and Eremets M I 2019 Nature 569 528 doi: 10.1038/s41586-019-1201-8
[55]	Sano W, Koretsune T, Tadano T, Akashi R and Arita R 2016 Phys. Rev. B 93 094525 doi: 10.1103/PhysRevB.93.094525
[24]	Wang H, Tse J S, Tanaka K, Iitaka T and Ma Y 2012 Proc. Natl. Acad. Sci. U. S. A. 109 6463 doi: 10.1073/pnas.1118168109
[56]	Ishikawa T, Nakanishi A, Shimizu K, Katayama-Yoshida H, Oda T and Suzuki N 2016 Sci. Rep. 6 23160 doi: 10.1038/srep23160
[25]	Feng X, Zhang J, Gao G, Liu H and Wang H 2015 RSC Adv. 5 59292 doi: 10.1039/C5RA11459D
[57]	Goncharov A F, Lobanov S S, Kruglov I, Zhao X M, Chen X J, Oganov A R, Konôpková Z and Prakapenka V B 2016 Phys. Rev. B 93 174105 doi: 10.1103/PhysRevB.93.174105
[26]	Li Y, Hao J, Liu H, Tse J S, Wang Y and Ma Y 2015 Sci. Rep. 5 09948 doi: 10.1038/srep09948
[58]	Kruglov I, Akashi R, Yoshikawa S, Oganov A R and Esfahani M M D 2017 Phys. Rev. B 96 220101 doi: 10.1103/PhysRevB.96.220101
[27]	Liu H, Naumov I I, Hoffmann R, Ashcroft N W and Hemley R J 2017 Proc. Natl. Acad. Sci. U. S. A. 114 6990 doi: 10.1073/pnas.1704505114
[59]	Komelj M and Krakauer H 2015 Phys. Rev. B 92 205125 doi: 10.1103/PhysRevB.92.205125
[28]	Peng F, Sun Y, Pickard C J, Needs R J, Wu Q and Ma Y 2017 Phys. Rev. Lett. 119 107001 doi: 10.1103/PhysRevLett.119.107001
[60]	Quan Y and Pickett W E 2016 Phys. Rev. B 93 104526 doi: 10.1103/PhysRevB.93.104526
[61]	Ge Y, Zhang F and Yao Y 2016 Phys. Rev. B 93 224513 doi: 10.1103/PhysRevB.93.224513
[29]	Gao G, Hoffmann R, Ashcroft N W, Liu H, Bergara A and Ma Y 2013 Phys. Rev. B 88 184104 doi: 10.1103/PhysRevB.88.184104
[62]	Liu B, Cui W, Shi J, Zhu L, Chen J, Lin S, Su R, Ma J and Yang K 2018 Phys. Rev. B 98 174101 doi: 10.1103/PhysRevB.98.174101
[30]	Li X and Peng F 2017 Inorg. Chem. 56 13759 doi: 10.1021/acs.inorgchem.7b01686
[63]	Heil C and Boeri L 2015 Phys. Rev. B 92 060508 doi: 10.1103/PhysRevB.92.060508
[31]	Li X, Liu H and Peng F 2016 Phys. Chem. Chem. Phys. 18 28791 doi: 10.1039/C6CP05702K
[64]	Geballe Z M, Liu H, Mishra A K, Ahart M, Somayazulu M, Meng Y, Baldini M and Hemley R J 2018 Angew. Chem. Int. Ed. 57 688 doi: 10.1002/anie.201709970
[32]	Zheng S, Zhang S, Sun Y, Zhang J, Lin J, Yang G and Bergara A 2018 Front. Phys. 6 101 doi: 10.3389/fphy.2018.00101
[33]	Gao G, Wang H, Bergara A, Li Y, Liu G and Ma Y 2011 Phys. Rev. B 84 064118 doi: 10.1103/PhysRevB.84.064118
[65]	Drozdov A P, Minkov V S, Besedin S P, Kong P P, Kuzovnikov M A and Knyazev D A 2018 arXiv: 1808.07039
[34]	Cui W, Shi J, Liu H, Yao Y, Wang H, Iitaka T and Ma Y 2015 Sci. Rep. 5 13039 doi: 10.1038/srep13039
[66]	Sun Y, Lv J, Xie Y, Liu H and Ma Y 2019 Phys. Rev. Lett. 123 97001 doi: 10.1103/PhysRevLett.123.097001
[35]	Cheng Y, Zhang C, Wang T, Zhong G, Yang C and Chen X 2015 Sci. Rep. 5 16475 doi: 10.1038/srep16475
[67]	Liang X, Bergara A, Wang L, Wen B, Zhao Z, Zhou X and He J 2019 Phys. Rev. B 99 100505 doi: 10.1103/PhysRevB.99.100505
[36]	Liu H, Li Y, Gao G, Tse J S and Naumov I I 2016 J. Phys. Chem. C 120 3458 doi: 10.1021/acs.jpcc.5b12009
[68]	Flores-livas A, Amsler M, Heil C, Sanna A, Boeri L, Profeta G, Wolverton C, Goedecker S and Gross E K U 2016 Phys. Rev. B 93 020508 doi: 10.1103/PhysRevB.93.020508
[37]	Yuan Y, Li Y, Fang G, Liu G, Pei C, Li X, Zheng H, Yang K and Wang L 2019 Natl. Sci. Rev. 6 524 doi: 10.1093/nsr/nwz010
[69]	Flores-Livas J A, Sanna A and Gross E K U 2016 Eur. Phys. J. B 89 63 doi: 10.1140/epjb/e2016-70020-0
[38]	Fu Y, Du X, Zhang L, Peng F, Zhang M, Pickard C J, Needs R J, Singh D J, Zheng W and Ma Y 2016 Chem. Mater. 28 1746 doi: 10.1021/acs.chemmater.5b04638
[39]	Li Y, Hao J, Liu H, Li Y and Ma Y 2014 J. Chem. Phys. 140 174712 doi: 10.1063/1.4874158
[70]	Drozdov A P, Eremets M I and Troyan I 2015 arXiv: 1508.06224
[40]	Li Y, Wang L, Liu H, Zhang Y, Hao J, Pickard C J, Nelson J R, Needs R J, Li W, Huang Y, Errea I, Calandra M, Mauri F and Ma Y 2016 Phys. Rev. B 93 020103
[71]	Wang Z, Yao Y, Zhu L, Liu H, Iitaka T, Wang H and Ma Y 2014 J. Chem. Phys. 140 124707 doi: 10.1063/1.4869145
[41]	Zhang S, Wang Y, Zhang J, Liu H, Zhong X, Song H F, Yang G, Zhang L and Ma Y 2015 Sci. Rep. 5 15433 doi: 10.1038/srep15433
[72]	Li X F, Hu Z Y and Huang B 2017 Phys. Chem. Chem. Phys. 19 3538 doi: 10.1039/C6CP08036G
[42]	Zhong X, Wang H, Zhang J, Liu H, Zhang S, Song H F, Yang G, Zhang L and Ma Y 2016 Phys. Rev. Lett. 116 057002 doi: 10.1103/PhysRevLett.116.057002
[73]	Qian S, Sheng X, Yan X, Chen Y and Bo S 2017 Phys. Rev. B 96 94513 doi: 10.1103/PhysRevB.96.094513
[43]	Lu S, Wu M, Liu H, Tse J S and Yang B 2015 RSC Adv. 5 45812 doi: 10.1039/C5RA06998J
[74]	Anon 2018 Front. Phys. 13 137107 doi: 10.1007/s11467-018-0818-7
[44]	Chen C, Xu Y, Sun X and Wang S 2015 J. Phys. Chem. C 119 17039 doi: 10.1021/acs.jpcc.5b01653
[75]	Ma Y, Duan D, Shao Z, Yu H, Liu H, Tian F, Huang X, Li D, Liu B and Cui T 2017 Phys. Rev. B 96 144518 doi: 10.1103/PhysRevB.96.144518
[45]	Xiaozhen Y, Yangmei C, Xiaoyu K and Shikai X 2015 J. Chem. Phys. 143 218
[46]	Collins M J, Ratcliffe C I and Ripmeester J A 1989 J. Phys. Chem. 93 7495 doi: 10.1021/j100358a046
[47]	Cockcroft J K and Fitch A N 1990 Z. Krist. 193 1
[48]	Endo S, Ichimiya N, Koto K, Sasaki S and Shimizu H 1994 Phys. Rev. B 50 5865 doi: 10.1103/PhysRevB.50.5865
[49]	Shimizu H, Nakamichi Y and Sasaki S 1991 J. Chem. Phys. 95 2036
[50]	Sakashita M, Yamawaki H, Fujihisa H, Aoki K, Sasaki S and Shimizu H 1997 Phys. Rev. Lett. 79 1082 doi: 10.1103/PhysRevLett.79.1082
[51]	Rousseau R, Boero M, Bernasconi M, Parrinello M and Terakura K 2000 Phys. Rev. Lett. 85 1254 doi: 10.1103/PhysRevLett.85.1254
[52]	Errea I, Calandra M, Pickard C J, Nelson J, Needs R J, Li Y, Liu H, Zhang Y, Ma Y and Mauri F 2015 Phys. Rev. Lett. 114 157004 doi: 10.1103/PhysRevLett.114.157004
[53]	Errea I, Calandra M, Pickard C J, Nelson J R, Needs R J, Li Y, Liu H, Zhang Y, Ma Y and Mauri F 2016 Nature 532 81 doi: 10.1038/nature17175
[54]	Akashi R, Kawamura M, Tsuneyuki S, Nomura Y and Arita R 2015 Phys. Rev. B. 91 224513 doi: 10.1103/PhysRevB.91.224513
[55]	Sano W, Koretsune T, Tadano T, Akashi R and Arita R 2016 Phys. Rev. B 93 094525 doi: 10.1103/PhysRevB.93.094525
[56]	Ishikawa T, Nakanishi A, Shimizu K, Katayama-Yoshida H, Oda T and Suzuki N 2016 Sci. Rep. 6 23160 doi: 10.1038/srep23160
[57]	Goncharov A F, Lobanov S S, Kruglov I, Zhao X M, Chen X J, Oganov A R, Konôpková Z and Prakapenka V B 2016 Phys. Rev. B 93 174105 doi: 10.1103/PhysRevB.93.174105
[58]	Kruglov I, Akashi R, Yoshikawa S, Oganov A R and Esfahani M M D 2017 Phys. Rev. B 96 220101 doi: 10.1103/PhysRevB.96.220101
[59]	Komelj M and Krakauer H 2015 Phys. Rev. B 92 205125 doi: 10.1103/PhysRevB.92.205125
[60]	Quan Y and Pickett W E 2016 Phys. Rev. B 93 104526 doi: 10.1103/PhysRevB.93.104526
[61]	Ge Y, Zhang F and Yao Y 2016 Phys. Rev. B 93 224513 doi: 10.1103/PhysRevB.93.224513
[62]	Liu B, Cui W, Shi J, Zhu L, Chen J, Lin S, Su R, Ma J and Yang K 2018 Phys. Rev. B 98 174101 doi: 10.1103/PhysRevB.98.174101
[63]	Heil C and Boeri L 2015 Phys. Rev. B 92 060508 doi: 10.1103/PhysRevB.92.060508
[64]	Geballe Z M, Liu H, Mishra A K, Ahart M, Somayazulu M, Meng Y, Baldini M and Hemley R J 2018 Angew. Chem. Int. Ed. 57 688 doi: 10.1002/anie.201709970
[65]	Drozdov A P, Minkov V S, Besedin S P, Kong P P, Kuzovnikov M A and Knyazev D A 2018 arXiv: 1808.07039
[66]	Sun Y, Lv J, Xie Y, Liu H and Ma Y 2019 Phys. Rev. Lett. 123 97001 doi: 10.1103/PhysRevLett.123.097001
[67]	Liang X, Bergara A, Wang L, Wen B, Zhao Z, Zhou X and He J 2019 Phys. Rev. B 99 100505 doi: 10.1103/PhysRevB.99.100505
[68]	Flores-livas A, Amsler M, Heil C, Sanna A, Boeri L, Profeta G, Wolverton C, Goedecker S and Gross E K U 2016 Phys. Rev. B 93 020508 doi: 10.1103/PhysRevB.93.020508
[69]	Flores-Livas J A, Sanna A and Gross E K U 2016 Eur. Phys. J. B 89 63 doi: 10.1140/epjb/e2016-70020-0
[70]	Drozdov A P, Eremets M I and Troyan I 2015 arXiv: 1508.06224
[71]	Wang Z, Yao Y, Zhu L, Liu H, Iitaka T, Wang H and Ma Y 2014 J. Chem. Phys. 140 124707 doi: 10.1063/1.4869145
[72]	Li X F, Hu Z Y and Huang B 2017 Phys. Chem. Chem. Phys. 19 3538 doi: 10.1039/C6CP08036G
[73]	Qian S, Sheng X, Yan X, Chen Y and Bo S 2017 Phys. Rev. B 96 94513 doi: 10.1103/PhysRevB.96.094513
[74]	Anon 2018 Front. Phys. 13 137107 doi: 10.1007/s11467-018-0818-7
[75]	Ma Y, Duan D, Shao Z, Yu H, Liu H, Tian F, Huang X, Li D, Liu B and Cui T 2017 Phys. Rev. B 96 144518 doi: 10.1103/PhysRevB.96.144518

The role of CALYPSO in the discovery of high-T_c hydrogen-rich superconductors

The role of CALYPSO in the discovery of high-T_c hydrogen-rich superconductors

RichHTML

PDF (PC)

赞

可视化

摘要/Abstract

引用本文

使用本文

参考文献 75

相关文章 15

Metrics

本文评价

推荐阅读 0

[1]	Chengwei Deng(邓成伟), Yunxin Tang(唐蕴芯), Jian Zhang(张建), Wenfei Li(李文飞), Jun Wang(王骏), and Wei Wang(王炜). RNAGCN: RNA tertiary structure assessment with a graph convolutional network[J]. 中国物理B, 2022, 31(11): 118702-118702.
[2]	Peng Liu(刘鹏), Meiling Xu(徐美玲), Jian Lv(吕健), Pengyue Gao(高朋越), Chengxi Huang(黄呈熙), Yinwei Li(李印威), Jianyun Wang(王建云), Yanchao Wang(王彦超), and Mi Zhou(周密). Pressure-induced phase transition in transition metal trifluorides[J]. 中国物理B, 2022, 31(10): 106104-106104.
[3]	Song-Guo Xi(奚松国), Qing-Yang Li(李青阳), Yan-Fei Hu(胡燕飞), Yu-Quan Yuan(袁玉全), Ya-Ru Zhao(赵亚儒), Jun-Jie Yuan(袁俊杰), Meng-Chun Li(李孟春), and Yu-Jie Yang(杨雨杰). Probing structural and electronic properties of divalent metal Mg_n+1 and SrMg_n (n = 2–12) clusters and their anions[J]. 中国物理B, 2022, 31(1): 16106-016106.
[4]	何小玲, 王军, 王剑, 肖奕. Improving RNA secondary structure prediction using direct coupling analysis[J]. 中国物理B, 2020, 29(7): 78702-078702.
[5]	田永红, 孙伟国, 陈伯乐, 金圆圆, 卢成. Cluster structure prediction via CALYPSO method[J]. 中国物理B, 2019, 28(10): 103104-103104.
[6]	张爽爽, 何巨龙, 赵智胜, 于栋利, 田永君. Discovery of superhard materials via CALYPSO methodology[J]. 中国物理B, 2019, 28(10): 106104-106104.
[7]	童群超, 吕健, 高朋越, 王彦超. The CALYPSO methodology for structure prediction[J]. 中国物理B, 2019, 28(10): 106105-106105.
[8]	Andreas Hermann. Geoscience material structures prediction via CALYPSO methodology[J]. 中国物理B, 2019, 28(10): 106107-106107.
[9]	万彪, 张静武, 吴来磊, 缑慧阳. High-pressure electrides: From design to synthesis[J]. 中国物理B, 2019, 28(10): 106201-106201.
[10]	唐程, Gurpreet Kour, 杜爱军. Recent progress on the prediction of two-dimensional materials using CALYPSO[J]. 中国物理B, 2019, 28(10): 107306-107306.
[11]	陈杨梅, 耿华运, 颜小珍, 王紫薇, 陈向荣, 吴强. Predicted novel insulating electride compound between alkali metals lithium and sodium under high pressure[J]. 中国物理B, 2017, 26(5): 56102-056102.
[12]	张刚台, 白婷婷, 闫海燕, 赵亚儒. New crystal structure and physical properties of TcB from first-principles calculations[J]. 中国物理B, 2015, 24(10): 106104-106104.
[13]	时亚洲, 吴园燕, 王凤华, 谭志杰. RNA structure prediction：Progress and perspective[J]. 中国物理B, 2014, 23(7): 78701-078701.
[14]	陈元正, 周密, 孙美娇, 里佐威, 孙成林. High-pressure-activated carbon tetrachloride decomposition[J]. 中国物理B, 2014, 23(2): 23302-023302.
[15]	张美光, 闫海燕, 张刚台, 王晖. The ground-state structure and physical properties of RuC: first-principles calculations[J]. 中国物理B, 2012, 21(7): 76103-076103.