Special Issue:
TOPICAL REVIEW — CALYPSO structure prediction methodology and its applications to materials discovery
|
TOPICAL REVIEW—CALYPSO structure prediction methodology and its applications to materials discovery |
Prev
Next
|
|
|
High-pressure electrides: From design to synthesis |
Biao Wan(万彪)1,2, Jingwu Zhang(张静武)1, Lailei Wu(吴来磊)1, Huiyang Gou(缑慧阳)2 |
1 Key Laboratory of Metastable Materials Science and Technology, College of Material Science and Engineering, Yanshan University, Qinhuangdao 066004, China; 2 Center for High Pressure Science and Technology Advanced Research, Beijing 100094, China |
|
|
Abstract Electrides are unique ionic compounds that electrons serve as the anions. Many electrides with fascinating physical and chemical properties have been discovered at ambient condition. Under pressure, electrides are also revealed to be ubiquitous crystal morphology, enriching the geometrical topologies and electronic properties of electrides. In this Review, we overview the formation mechanism of high-pressure electrides (HPEs) and outline a scheme for exploring new HPEs from pre-design, CALYPSO assisted structural searches, indicators for electrides, to experimental synthesis. Moreover, the evolution of electronic dimensionality under compression is also discussed to better understand the dimensional distribution of anionic electrons in HPEs.
|
Received: 12 June 2019
Revised: 06 July 2019
Accepted manuscript online:
|
PACS:
|
62.50.-p
|
(High-pressure effects in solids and liquids)
|
|
61.50.Ks
|
(Crystallographic aspects of phase transformations; pressure effects)
|
|
Corresponding Authors:
Huiyang Gou
E-mail: huiyang.gou@hpstar.ac.cn
|
Cite this article:
Biao Wan(万彪), Jingwu Zhang(张静武), Lailei Wu(吴来磊), Huiyang Gou(缑慧阳) High-pressure electrides: From design to synthesis 2019 Chin. Phys. B 28 106201
|
[33] |
Lu Y, Li J, Tada T, Toda Y, Ueda S, Yokoyama T, Kitano M and Hosono H 2016 J. Am. Chem. Soc. 138 3970
|
[1] |
Chen G, Bai Y, Li H, Li Y, Wang Z, Ni Q, Liu L, Wu F, Yao Y and Wu C 2017 ACS Appl. Mater. Interfaces 9 6666
|
[34] |
Park C, Kim S W and Yoon M 2018 Phys. Rev. Lett. 120 026401
|
[2] |
Hu J, Xu B, Yang S A, Guan S, Ouyang C and Yao Y 2015 ACS Appl. Mater. Interfaces 7 24016
|
[3] |
Singh D J, Krakauer H, Haas C and Pickett W E 1993 Nature 365 39
|
[4] |
Kim S W, Shimoyama T and Hosono H 2011 Science 333 71
|
[35] |
Zhang X, Xiao Z, Lei H, Toda Y, Matsuishi S, Kamiya T, Ueda S and Hosono H 2014 Chem. Mater. 26 6638
|
[5] |
Matsuishi S, Toda Y, Miyakawa M, Hayashi K, Kamiya T, Hirano M, Tanaka I and Hosono H 2003 Science 301 626
|
[36] |
Tsuji Y, Dasari P L V K, Elatresh S F, Hoffmann R and Ashcroft N W 2016 J. Am. Chem. Soc. 138 14108
|
[6] |
Dye J L 2009 Acc. Chem. Res. 42 1564
|
[37] |
Zhang Y, Wang H, Wang Y, Zhang L and Ma Y 2017 Phys. Rev. X 7 011017
|
[7] |
Wan B, Lu Y, Xiao Z, Muraba Y, Kim J, Huang D, Wu L, Gou H, Zhang J, Gao F, Mao H and Hosono H 2018 npj Comput. Mater. 4 77
|
[38] |
Gao G, Cui T, Ma Y and Zou G 2009 Physics 38 105
|
[8] |
Toda Y, Yanagi H, Ikenaga E, Kim J J, Kobata M, Ueda S, Kamiya T, Hirano M, Kobayashi K and Hosono H 2007 Adv. Mater. 19 3564
|
[39] |
Jing Q, He Q, Zhang Y, Li S, Liu L, Hou Q, Geng H, Bi Y, Yu Y and Wu Q 2018 Chin. Phys. B 27 106201
|
[9] |
Druffel D L, Woomer A H, Kuntz K L, Pawlik J T and Warren S C 2017 J. Mater. Chem. C 5 11196
|
[40] |
Miao M, Wang X, Brgoch J, Spera F, Jackson M G, Kresse G and Lin H 2015 J. Am. Chem. Soc. 137 14122
|
[10] |
Xu H L, Li Z R, Wu D, Wang B Q, Li Y, Gu F L and Aoki Y 2007 J. Am. Chem. Soc. 129 2967
|
[41] |
Zhu Q, Oganov A R and Lyakhov A O 2013 Phys. Chem. Chem. Phys. 15 7696
|
[11] |
Kitano M, Inoue Y, Yamazaki Y, Hayashi F, Kanbara S, Matsuishi S, Yokoyama T, Kim S W, Hara M and Hosono H 2012 Nat. Chem. 4 934
|
[42] |
He Y, Shu H, Huang X, Zhang Q, Jia G, Zhang F, Tu Y, Wang Y, Ye J, Xie Z, Fang Z, Pei W and Fu S 2018 Chin. Phys. B 27 126202
|
[12] |
Inoue Y, Kitano M, Tokunari M, Taniguchi T, Ooya K, Abe H, Niwa Y, Sasase M, Hara M and Hosono H 2019 ACS Catal. 9 1670
|
[43] |
Lv J, Wang Y, Zhu L and Ma Y 2011 Phys. Rev. Lett. 106 015503
|
[13] |
Kitano M, Kanbara S, Inoue Y, Kuganathan N, Sushko P V, Yokoyama T, Hara M and Hosono H 2015 Nat. Commun. 6 6731
|
[44] |
Yao Y, Tse J S and Klug D D 2009 Phys. Rev. Lett. 102 115503
|
[14] |
Gong Y, Wu J, Kitano M, Wang J, Ye T N, Li J, Kobayashi Y, Kishida K, Abe H, Niwa Y, Yang H, Tada T and Hosono H 2018 Nat. Catal. 1 178
|
[45] |
Ma Y, Oganov A R and Xie Y 2008 Phys. Rev. B 78 014102
|
[15] |
Hosono H, Kim J, Toda Y, Kamiya T and Watanabe S 2017 Proc. Natl Acad. Sci. USA 114 233
|
[46] |
Gatti M, Tokatly I V and Rubio A 2010 Phys. Rev. Lett. 104 216404
|
[16] |
Kim K B, Kikuchi M, Miyakawa M, Yanagi H, Kamiya T, Hirano M and Hosono H 2007 J. Phys. Chem. C 111 8403
|
[47] |
Marqués M, Ackl, G J, Lundegaard L F, Stinton G, Nelmes R J, McMahon M I and Contreras-García J 2009 Phys. Rev. Lett. 103 115501
|
[17] |
Miyakawa M, Kim S W, Hirano M, Kohama Y, Kawaji H, Atake T, Ikegami H, Kono K and Hosono H 2007 Am. Chem. Soc. 129 7270
|
[48] |
Takemura K, Christensen N E, Novikov D L, Syassen K, Schwarz U, Hanfl and M 2000 Phys. Rev. B 61 14399
|
[18] |
Zhao Z, Zhang S, Yu T, Xu H, Bergara A and Yang G 2019 Phys. Rev. Lett. 122 097002
|
[49] |
Pickard C J and Needs R J 2010 Nat. Mater. 9 624
|
[19] |
Zhang Y, Wang B, Xiao Z, Lu Y, Kamiya T, Uwatoko Y, Kageyama H and Hosono H 2017 npj Quantum Mater. 2 45
|
[50] |
Martinez-Canales M, Pickard C J and Needs R J 2012 Phys. Rev. Lett. 108 045704
|
[20] |
Chen G, Bai Y, Li H, Li Y, Wang Z, Ni Q, Liu L, Wu F, Yao Y and Wu C 2017 ACS Appl. Mater. Interfaces 9 6666
|
[51] |
Dong X, Oganov A R, Goncharov A F, Stavrou E, Lobanov S, Saleh G, Qian G R, Zhu Q, Gatti C, Deringer V L, Dronskowski R, Zhou X F, Prakapenka V B, Konôpková Z, Popov I A, Boldyrev A I and Wang H T 2017 Nat. Chem. 9 440
|
[21] |
Hu J, Xu B, Yang S A, Guan S, Ouyang C and Yao Y 2015 ACS Appl. Mater. Interfaces 7 24016
|
[52] |
Li Y L, Wang S N, Oganov A R, Gou H, Smith J S and Strobel T A 2015 Nat. Commun. 6 6974
|
[22] |
Ellaboudy A, Dye J L and Smith P B 1983 J. Am. Chem. Soc. 105 6490
|
[53] |
Yang L, Qu X, Zhong X, Wang D, Chen Y, Yang J, Lv J and Liu H 2019 J. Phys. Chem. Lett. 10 3006
|
[23] |
Ward D L, Huang R H and Dye J L 1988 Acta Crystallogr. C 44 1374
|
[54] |
Zhang Y, Wu W, Wang Y, Yang S A and Ma Y 2017 J. Am. Chem. Soc. 139 13798
|
[24] |
Wagner M J, Huang R H, Eglin J L and Dye J L 1994 Nature 368 726
|
[55] |
Tang H, Wan B, Gao B, Muraba Y, Qin Q, Yan B, Chen P, Hu Q, Zhang D, Wu L, Wang M, Xiao H, Gou H, Gao F, Mao H and Hosono H 2018 Adv. Sci. 5 1800666
|
[25] |
Huang R H, Wagner M J, Gilbert D J, Reidy-Cedergren K A, Ward D L, Faber M K and Dye J L 1997 J. Am. Chem. Soc. 119 3765
|
[56] |
Oganov A R and Glass C W 2006 J. Chem. Phys. 124 244704
|
[26] |
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
|
[57] |
Wang J, Hanzawa K, Hiramatsu H, Kim J, Umezawa N, Iwanaka K, Tada T and Hosono H 2017 J. Am. Chem. Soc. 139 15668
|
[27] |
Lee K, Kim S W, Toda Y, Matsuishi S and Hosono H 2013 Nature 494 336
|
[58] |
Tada T, Takemoto S, Matsuishi S and Hosono H 2014 Inorg. Chem. 53 10347
|
[28] |
Wang J, Zhu Q, Wang Z and Hosono H 2019 Phys. Rev. B 99 064104
|
[59] |
Burton L A, Ricci F, Chen W, Rignanese G M and Hautier G 2018 Chem. Mater. 30 7521
|
[60] |
Wang Y, Lv J, Zhu L, Lu S, Yin K, Li Q, Wang H, Zhang L and Ma Y 2015 J. Phys.: Condens. Matter 27 203203
|
[29] |
Zhong X, Xu M, Yang L, Qu X, Yang L, Zhang M, Liu H and Ma Y 2018 npj Comput. Mater. 4 70
|
[61] |
Wang H, Wang Y, Lv J, Li Q, Zhang L and Ma Y 2016 Comp. Mater. Sci. 112 406
|
[30] |
Sushko P V, Shluger A L, Hayashi K, Hirano M and Hosono H 2005 Mater. Sci. Eng. C 25 722
|
[31] |
Wan B, Xu S, Yuan X, Tang H, Huang D, Zhou W, Wu L, Zhang J and Gou H 2019 J. Mater. Chem. A 7 16472
|
[62] |
Gao P, Jian L, Wang Y and Ma Y 2017 Physics 46 582
|
[32] |
Zhang Y, Xiao Z, Kamiya T and Hosono H 2015 J. Phys. Chem. Lett. 6 4966
|
[63] |
Miao M S and Hoffmann R 2014 Acc. Chem. Res. 47 1311
|
[33] |
Lu Y, Li J, Tada T, Toda Y, Ueda S, Yokoyama T, Kitano M and Hosono H 2016 J. Am. Chem. Soc. 138 3970
|
[64] |
Siringo F, Pucci R and Angilella G G N 1997 High Press. Res. 15 255
|
[65] |
Neaton J B and Ashcroft N W 2001 Phys. Rev. Lett. 86 2830
|
[34] |
Park C, Kim S W and Yoon M 2018 Phys. Rev. Lett. 120 026401
|
[66] |
Li Y, Wang Y, Pickard C J, Needs R J, Wang Y and Ma Y 2015 Phys. Rev. Lett. 114 125501
|
[35] |
Zhang X, Xiao Z, Lei H, Toda Y, Matsuishi S, Kamiya T, Ueda S and Hosono H 2014 Chem. Mater. 26 6638
|
[67] |
Rousseau B and Ashcroft N W 2008 Phys. Rev. Lett. 101 046407
|
[36] |
Tsuji Y, Dasari P L V K, Elatresh S F, Hoffmann R and Ashcroft N W 2016 J. Am. Chem. Soc. 138 14108
|
[68] |
Miao M and Hoffmann R 2015 J. Am. Chem. Soc. 137 3631
|
[37] |
Zhang Y, Wang H, Wang Y, Zhang L and Ma Y 2017 Phys. Rev. X 7 011017
|
[69] |
Miao M, Hoffmann R, Botana J, Naumov I I and Hemley R J 2017 Angew. Chem. Int. Ed. 56 972
|
[38] |
Gao G, Cui T, Ma Y and Zou G 2009 Physics 38 105
|
[70] |
Wang Y, Lv J, Zhu L and Ma Y 2010 Phys. Rev. B 82 094116
|
[39] |
Jing Q, He Q, Zhang Y, Li S, Liu L, Hou Q, Geng H, Bi Y, Yu Y and Wu Q 2018 Chin. Phys. B 27 106201
|
[71] |
Wang Y, Lv J, Zhu L and Ma Y 2012 Comput. Phys. Commun. 183 2063
|
[40] |
Miao M, Wang X, Brgoch J, Spera F, Jackson M G, Kresse G and Lin H 2015 J. Am. Chem. Soc. 137 14122
|
[41] |
Zhu Q, Oganov A R and Lyakhov A O 2013 Phys. Chem. Chem. Phys. 15 7696
|
[72] |
Gao P, Tong Q, Lv J, Wang Y and Ma Y 2017 Comput. Phys. Commun. 213 40
|
[73] |
Hiraishi M, Kojima K M, Yamauchi I, Okabe H, Takeshita S, Koda A, Kadono R, Zhang X, Matsuishi S, Hosono H, Hirata K, Otani S and Ohashi N 2018 Phys. Rev. B 98 041104
|
[42] |
He Y, Shu H, Huang X, Zhang Q, Jia G, Zhang F, Tu Y, Wang Y, Ye J, Xie Z, Fang Z, Pei W and Fu S 2018 Chin. Phys. B 27 126202
|
[74] |
Becke A D and Edgecombe K E 1990 J. Chem. Phys. 92 5397
|
[43] |
Lv J, Wang Y, Zhu L and Ma Y 2011 Phys. Rev. Lett. 106 015503
|
[75] |
Savin A, Nesper R, Wengert S and Fassler T F 1997 Angew. Chem. Int. Ed. Engl. 36 1808
|
[44] |
Yao Y, Tse J S and Klug D D 2009 Phys. Rev. Lett. 102 115503
|
[45] |
Ma Y, Oganov A R and Xie Y 2008 Phys. Rev. B 78 014102
|
[76] |
Li Z, Yang J, Hou J G and Zhu Q 2004 Angew. Chem. Int. Ed. 43 6479
|
[46] |
Gatti M, Tokatly I V and Rubio A 2010 Phys. Rev. Lett. 104 216404
|
[77] |
Wu J, Li J, Gong Y, Kitano M, Inoshita T and Hosono H 2019 Angew. Chem. 131 835
|
[47] |
Marqués M, Ackl, G J, Lundegaard L F, Stinton G, Nelmes R J, McMahon M I and Contreras-García J 2009 Phys. Rev. Lett. 103 115501
|
[78] |
Sun J, Martinez-Canales M, Klug D D, Pickard C J and Needs R J 2013 Phys. Rev. Lett. 111 175502
|
[48] |
Takemura K, Christensen N E, Novikov D L, Syassen K, Schwarz U, Hanfl and M 2000 Phys. Rev. B 61 14399
|
[79] |
Kitano M, Inoue Y, Ishikawa H, Yamagata K, Nakao T, Tada T, Matsuishi S, Yokoyama T, Hara M and Hosono H 2016 Chem. Sci. 7 4036
|
[49] |
Pickard C J and Needs R J 2010 Nat. Mater. 9 624
|
[50] |
Martinez-Canales M, Pickard C J and Needs R J 2012 Phys. Rev. Lett. 108 045704
|
[80] |
Inoshita T, Jeong S, Hamada N and Hosono H 2014 Phys. Rev. X 4 031023
|
[51] |
Dong X, Oganov A R, Goncharov A F, Stavrou E, Lobanov S, Saleh G, Qian G R, Zhu Q, Gatti C, Deringer V L, Dronskowski R, Zhou X F, Prakapenka V B, Konôpková Z, Popov I A, Boldyrev A I and Wang H T 2017 Nat. Chem. 9 440
|
[81] |
Kokail C, Heil C and Boeri L 2016 Phys. Rev. B 94 060502
|
[82] |
Zhao Z, Liu L, Yu T, Yang G and Bergara A 2017 J. Phys. Chem. C 121 21199
|
[52] |
Li Y L, Wang S N, Oganov A R, Gou H, Smith J S and Strobel T A 2015 Nat. Commun. 6 6974
|
[83] |
Chen Y, Geng H, Yan X, Wang Z, Chen X and Wu Q 2017 Chin. Phys. B 26 56102
|
[53] |
Yang L, Qu X, Zhong X, Wang D, Chen Y, Yang J, Lv J and Liu H 2019 J. Phys. Chem. Lett. 10 3006
|
[54] |
Zhang Y, Wu W, Wang Y, Yang S A and Ma Y 2017 J. Am. Chem. Soc. 139 13798
|
[55] |
Tang H, Wan B, Gao B, Muraba Y, Qin Q, Yan B, Chen P, Hu Q, Zhang D, Wu L, Wang M, Xiao H, Gou H, Gao F, Mao H and Hosono H 2018 Adv. Sci. 5 1800666
|
[56] |
Oganov A R and Glass C W 2006 J. Chem. Phys. 124 244704
|
[57] |
Wang J, Hanzawa K, Hiramatsu H, Kim J, Umezawa N, Iwanaka K, Tada T and Hosono H 2017 J. Am. Chem. Soc. 139 15668
|
[58] |
Tada T, Takemoto S, Matsuishi S and Hosono H 2014 Inorg. Chem. 53 10347
|
[59] |
Burton L A, Ricci F, Chen W, Rignanese G M and Hautier G 2018 Chem. Mater. 30 7521
|
[60] |
Wang Y, Lv J, Zhu L, Lu S, Yin K, Li Q, Wang H, Zhang L and Ma Y 2015 J. Phys.: Condens. Matter 27 203203
|
[61] |
Wang H, Wang Y, Lv J, Li Q, Zhang L and Ma Y 2016 Comp. Mater. Sci. 112 406
|
[62] |
Gao P, Jian L, Wang Y and Ma Y 2017 Physics 46 582
|
[63] |
Miao M S and Hoffmann R 2014 Acc. Chem. Res. 47 1311
|
[64] |
Siringo F, Pucci R and Angilella G G N 1997 High Press. Res. 15 255
|
[65] |
Neaton J B and Ashcroft N W 2001 Phys. Rev. Lett. 86 2830
|
[66] |
Li Y, Wang Y, Pickard C J, Needs R J, Wang Y and Ma Y 2015 Phys. Rev. Lett. 114 125501
|
[67] |
Rousseau B and Ashcroft N W 2008 Phys. Rev. Lett. 101 046407
|
[68] |
Miao M and Hoffmann R 2015 J. Am. Chem. Soc. 137 3631
|
[69] |
Miao M, Hoffmann R, Botana J, Naumov I I and Hemley R J 2017 Angew. Chem. Int. Ed. 56 972
|
[70] |
Wang Y, Lv J, Zhu L and Ma Y 2010 Phys. Rev. B 82 094116
|
[71] |
Wang Y, Lv J, Zhu L and Ma Y 2012 Comput. Phys. Commun. 183 2063
|
[72] |
Gao P, Tong Q, Lv J, Wang Y and Ma Y 2017 Comput. Phys. Commun. 213 40
|
[73] |
Hiraishi M, Kojima K M, Yamauchi I, Okabe H, Takeshita S, Koda A, Kadono R, Zhang X, Matsuishi S, Hosono H, Hirata K, Otani S and Ohashi N 2018 Phys. Rev. B 98 041104
|
[74] |
Becke A D and Edgecombe K E 1990 J. Chem. Phys. 92 5397
|
[75] |
Savin A, Nesper R, Wengert S and Fassler T F 1997 Angew. Chem. Int. Ed. Engl. 36 1808
|
[76] |
Li Z, Yang J, Hou J G and Zhu Q 2004 Angew. Chem. Int. Ed. 43 6479
|
[77] |
Wu J, Li J, Gong Y, Kitano M, Inoshita T and Hosono H 2019 Angew. Chem. 131 835
|
[78] |
Sun J, Martinez-Canales M, Klug D D, Pickard C J and Needs R J 2013 Phys. Rev. Lett. 111 175502
|
[79] |
Kitano M, Inoue Y, Ishikawa H, Yamagata K, Nakao T, Tada T, Matsuishi S, Yokoyama T, Hara M and Hosono H 2016 Chem. Sci. 7 4036
|
[80] |
Inoshita T, Jeong S, Hamada N and Hosono H 2014 Phys. Rev. X 4 031023
|
[81] |
Kokail C, Heil C and Boeri L 2016 Phys. Rev. B 94 060502
|
[82] |
Zhao Z, Liu L, Yu T, Yang G and Bergara A 2017 J. Phys. Chem. C 121 21199
|
[83] |
Chen Y, Geng H, Yan X, Wang Z, Chen X and Wu Q 2017 Chin. Phys. B 26 56102
|
No Suggested Reading articles found! |
|
|
Viewed |
|
|
|
Full text
|
|
|
|
|
Abstract
|
|
|
|
|
Cited |
|
|
|
|
Altmetric
|
blogs
Facebook pages
Wikipedia page
Google+ users
|
Online attention
Altmetric calculates a score based on the online attention an article receives. Each coloured thread in the circle represents a different type of online attention. The number in the centre is the Altmetric score. Social media and mainstream news media are the main sources that calculate the score. Reference managers such as Mendeley are also tracked but do not contribute to the score. Older articles often score higher because they have had more time to get noticed. To account for this, Altmetric has included the context data for other articles of a similar age.
View more on Altmetrics
|
|
|