Advances and challenges in DFT-based energy materials design

doi:10.1088/1674-1056/ac89d7

Abstract The growing worldwide energy needs call for developing novel materials for energy applications. Ab initio density functional theory (DFT) calculations allow the understanding and prediction of material properties at the atomic scale, thus, play an important role in energy materials design. Due to the fast progress of computer power and development of calculation methodologies, DFT-based calculations have greatly improved their predictive power, and are now leading to a paradigm shift towards theory-driven materials design. The aim of this perspective is to introduce the advances in DFT calculations which accelerate energy materials design. We first present state-of-the-art DFT methods for accurate simulation of various key properties of energy materials. Then we show examples of how these advances lead to the discovery of new energy materials for photovoltaic, photocatalytic, thermoelectric, and battery applications. The challenges and future research directions in computational design of energy materials are highlighted at the end.

Keywords: density functional theory materials design energy applications

Received: 20 June 2022
Revised: 12 August 2022
Accepted manuscript online:

PACS:	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)
	71.15.Nc	(Total energy and cohesive energy calculations)
	71.20.-b	(Electron density of states and band structure of crystalline solids)

Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 12088101, 11991060, 12074029, 52172136, and U1930402).

Corresponding Authors: Jun Kang, Xie Zhang, Su-Huai Wei
E-mail: jkang@csrc.ac.cn;xiezhang@csrc.ac.cn;suhuaiwei@csrc.ac.cn

Cite this article:

Jun Kang(康俊), Xie Zhang(张燮), and Su-Huai Wei(魏苏淮) Advances and challenges in DFT-based energy materials design 2022 Chin. Phys. B 31 107105

[1] Hohenberg P and Kohn W 1964 Phys. Rev. 136 B864
[2] Kohn W and Sham L J 1965 Phys. Rev. 140 A1133
[3] Jones R O 2015 Rev. Mod. Phys. 87 897
[4] Louie S G 2021 Nat. Mater. 20 8
[5] Gunnarsson O and Lundqvist B I 1976 Phys. Rev. B 13 4274
[6] Zunger A and Cohen M L 1978 Phys. Rev. B 18 5449
[7] Car R and Parrinello M 1985 Phys. Rev. Lett. 55 2471
[8] Connolly J W D and Williams A R 1983 Phys. Rev. B 27 5169
[9] Wimmer E, Krakauer H, Weinert M and Freeman A J 1981 Phys. Rev. B 24 864
[10] Wei S H and Krakauer H 1985 Phys. Rev. Lett. 55 1200
[11] Payne M C, Teter M P, Allan D C, Arias T A and Joannopoulos J D 1992 Rev. Mod. Phys. 64 1045
[12] Zunger A 2018 Nat. Rev. Chem. 2 0121
[13] Sanchez-Lengeling B and Aspuru-Guzik A 2018 Science 361 360
[14] Perdew J P and Schmidt K 2001 AIP Conf. Proc. 577 1
[15] Ceperley D M and Alder B J 1980 Phys. Rev. Lett. 45 566
[16] Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[17] Zhao Y and Truhlar D G 2006 J. Chem. Phys. 125 194101
[18] Sun J, Ruzsinszky A and Perdew J P 2015 Phys. Rev. Lett. 115 036402
[19] Stephens P J, Devlin F J, Chabalowski C F and Frisch M J 1994 J. Phys. Chem. 98 11623
[20] Heyd J, Scuseria G E and Ernzerhof M 2003 J. Chem. Phys. 118 8207
[21] Zhang G X, Reilly A M, Tkatchenko A and Scheffler M 2018 New J. Phys. 20 063020
[22] Tran F, Stelzl J and Blaha P 2016 J. Chem. Phys. 144 204120
[23] Peverati R and Truhlar D G 2014 Philos. Trans. R. Soc. A Math. Phys. Eng. Sci. 372 20120476
[24] Medvedev M G, Bushmarinov I S, Sun J, Perdew J P and Lyssenko K A 2017 Science 355 49
[25] Bagno P, Jepsen O and Gunnarsson O 1989 Phys. Rev. B 40 1997
[26] Hu S, Xia B, Yan Y and Xiao Z 2020 Phys. Rev. Mater. 4 115201
[27] Rivero P, Moreira I de P R, Scuseria G E and Illas F 2009 Phys. Rev. B 79 245129
[28] Tran F, Blaha P, Schwarz K and Novák P 2006 Phys. Rev. B 74 155108
[29] Elmaslmane A R, Watkins M B and McKenna K P 2018 J. Chem. Theory Comput. 14 3740
[30] Grimme S, Antony J, Ehrlich S and Krieg H 2010 J. Chem. Phys. 132 154104
[31] Tkatchenko A and Scheffler M 2009 Phys. Rev. Lett. 102 073005
[32] Dion M, Rydberg H, Schröder E, Langreth D C and Lundqvist B I 2004 Phys. Rev. Lett. 92 246401
[33] Berland K, Cooper V R, Lee K, Schröder E, Thonhauser T, Hyldgaard P and Lundqvist B I 2015 Rep. Prog. Phys. 78 066501
[34] Sabatini R, Gorni T and de Gironcoli S 2013 Phys. Rev. B 87 041108
[35] Foulkes W M C, Mitas L, Needs R J and Rajagopal G 2001 Rev. Mod. Phys. 73 33
[36] Schimka L, Harl J, Stroppa A, Grüneis A, Marsman M, Mittendorfer F and Kresse G 2010 Nat. Mater. 9 741
[37] Lebégue S, Harl J, Gould T, Ángyán J G, Kresse G and Dobson J F 2010 Phys. Rev. Lett. 105 196401
[38] Peng H, Yang Z H, Perdew J P and Sun J 2016 Phys. Rev. X 6 041005
[39] Tran F, Kalantari L, Traoré B, Rocquefelte X and Blaha P 2019 Phys. Rev. Mater. 3 063602
[40] Hellmann H 1937 Einführung in die Quantenchemie (Leipzig: Franz Deuticke)
[41] Feynman R P 1939 Phys. Rev. 56 340
[42] Alfé D 2009 Comput. Phys. Commun. 180 2622
[43] Baroni S, de Gironcoli S, Dal Corso A and Giannozzi P 2001 Rev. Mod. Phys. 73 515
[44] Henkelman G, Uberuaga B P and Jónsson H 2000 J. Chem. Phys. 113 9901
[45] Henkelman G and Jónsson H 1999 J. Chem. Phys. 111 7010
[46] Kulkarni A, Siahrostami S, Patel A and Norskov J K 2018 Chem. Rev. 118 2302
[47] Seh Z W, Kibsgaard J, Dickens C F, Chorkendorff I, Norskov J K and Jaramillo T F 2017 Science 355 eaad4998
[48] Perdew J P and Levy M 1983 Phys. Rev. Lett. 51 1884
[49] Mori-Sánchez P, Cohen A J and Yang W 2008 Phys. Rev. Lett. 100 146401
[50] Hedin L 1965 Phys. Rev. 139 A796
[51] Onida G, Reining L and Rubio A 2002 Rev. Mod. Phys. 74 601
[52] Fuchs F, Furthmüller J, Bechstedt F, Shishkin M and Kresse G 2007 Phys. Rev. B 76 115109
[53] Cao H, Yu Z, Lu P and Wang L W 2017 Phys. Rev. B 95 035139
[54] Chen W and Pasquarello A 2015 Phys. Rev. B 92 041115
[55] Grumet M, Liu P, Kaltak M, Klimeš J and Kresse G 2018 Phys. Rev. B 98 155143
[56] Lucero M J, Henderson T M and Scuseria G E 2012 J. Phys.: Condens. Matter 24 145504
[57] Das P, Mohammadi M and Bazhirov T 2018 arXiv: 1807.05623
[58] Shishkin M and Kresse G 2007 Phys. Rev. B 75 235102
[59] Chen W and Pasquarello A 2012 Phys. Rev. B 86 035134
[60] Rinke P, Scheffler M, Qteish A, Winkelnkemper M, Bimberg D and Neugebauer J 2006 Appl. Phys. Lett. 89 161919
[61] Kim Y S, Hummer K and Kresse G 2009 Phys. Rev. B 80 035203
[62] Anisimov V I, Aryasetiawan F and Lichtenstein A I 1997 J. Phys.: Condens. Matter 9 767
[63] Tran F and Blaha P 2009 Phys. Rev. Lett. 102 226401
[64] Chan M K Y and Ceder G 2010 Phys. Rev. Lett. 105 196403
[65] Wang L W 2001 Appl. Phys. Lett. 78 1565
[66] Ferreira L G, Marques M and Teles L K 2008 Phys. Rev. B 78 125116
[67] Ma J and Wang L W 2016 Sci. Rep. 6 24924
[68] Kang J, Tongay S, Zhou J, Li J and Wu J 2013 Appl. Phys. Lett. 102 012111
[69] Wei S H and Zunger A 1998 Appl. Phys. Lett. 72 2011
[70] Li Y H, Walsh A, Chen S, Yin W J, Yang J H, Li J, Da Silva J L F, Gong X G and Wei S H 2009 Appl. Phys. Lett. 94 212109
[71] Lang L, Zhang Y Y, Xu P, Chen S, Xiang H J and Gong X G 2015 Phys. Rev. B 92 075102
[72] Hu Y, Qiu C, Shen T, Yang K and Deng H 2021 J. Semicond. 42 112102
[73] Gu H J, Zhang Y Y, Chen S Y, Xiang H J and Gong X G 2018 Phys. Rev. B 97 235308
[74] Ambrosch-Draxl C and Sofo J O 2006 Comput. Phys. Commun. 175 1
[75] Del Sole R and Girlanda R 1993 Phys. Rev. B 48 11789
[76] Gajdoš M, Hummer K, Kresse G, Furthmüller J and Bechstedt F 2006 Phys. Rev. B 73 045112
[77] Ramasubramaniam A 2012 Phys. Rev. B 86 115409
[78] Salpeter E E and Bethe H A 1951 Phys. Rev. 84 1232
[79] Rohlfing M and Louie S G 1998 Phys. Rev. Lett. 81 2312
[80] Ping Y, Rocca D and Galli G 2013 Chem. Soc. Rev. 42 2437
[81] Cunningham B, Grüning M, Azarhoosh P, Pashov D and van Schilfgaarde M 2018 Phys. Rev. Mater. 2 034603
[82] Casida M E and Huix-Rotllant M 2012 Annu. Rev. Phys. Chem. 63 287
[83] Maitra N T 2016 J. Chem. Phys. 144 220901
[84] Runge E and Gross E K U 1984 Phys. Rev. Lett. 52 997
[85] Sharma S, Dewhurst J K, Sanna A and Gross E K U 2011 Phys. Rev. Lett. 107 186401
[86] Rigamonti S, Botti S, Veniard V, Draxl C, Reining L and Sottile F 2015 Phys. Rev. Lett. 114 146402
[87] Botti S, Sottile F, Vast N, Olevano V, Reining L, Weissker H C, Rubio A, Onida G, Del Sole R and Godby R W 2004 Phys. Rev. B 69 155112
[88] Refaely-Abramson S, Jain M, Sharifzadeh S, Neaton J B and Kronik L 2015 Phys. Rev. B 92 081204
[89] Yang Z and Ullrich C A 2013 Phys. Rev. B 87 195204
[90] Liu W H, Wang Z, Chen Z H, Luo J W, Li S S and Wang L W 2022 WIREs Comput. Mol. Sci. 12 e1577
[91] Lopata K and Govind N 2011 J. Chem. Theory Comput. 7 1344
[92] Kolesov G, Grånäs O, Hoyt R, Vinichenko D and Kaxiras E 2016 J. Chem. Theory Comput. 12 466
[93] Ma J, Wang Z and Wang L W 2015 Nat. Commun. 6 10107
[94] Kang J and Wang L W 2019 Phys. Rev. B 99 224303
[95] Zhang J, Hong H, Zhang J, Fu H, You P, Lischner J, Liu K, Kaxiras E and Meng S 2018 Nano Lett. 18 6057
[96] Bang J, Sun Y Y, Liu X Q, Gao F and Zhang S B 2016 Phys. Rev. Lett. 117 126402
[97] Miyamoto Y, Zhang H, Cheng X and Rubio A 2019 Phys. Rev. B 99 165424
[98] Chen Z, Luo J W and Wang L W 2019 Proc. Natl. Acad. Sci. 116 19258
[99] Wang L W 2020 J. Phys. Chem. A 124 9075
[100] Wang Z, Li S S and Wang L W 2015 Phys. Rev. Lett. 114 063004
[101] Meyer H and Miller W H 1980 J. Chem. Phys. 72 2272
[102] Tully J C 1990 J. Chem. Phys. 93 1061
[103] Akimov A V and Prezhdo O V 2013 J. Chem. Theory Comput. 9 4959
[104] Gao Q and Kang J 2022 Phys. Chem. Chem. Phys. 24 9891
[105] Madjet M E, Berdiyorov G R, El-Mellouhi F, Alharbi F H, Akimov A V and Kais S 2017 J. Phys. Chem. Lett. 8 4439
[106] Akimov A V, Asahi R, Jinnouchi R and Prezhdo O V 2015 J. Am. Chem. Soc. 137 11517
[107] Zheng F and Wang L W 2019 J. Phys. Chem. Lett. 10 6174
[108] Jiang X, Zheng Q, Lan Z, Saidi W A, Ren X and Zhao J 2021 Sci. Adv. 7 eabf3759
[109] Yang K, Xiao J, Ren Z, Wei Z, Luo J W, Wei S H and Deng H X 2021 J. Phys. Chem. Lett. 12 7832
[110] Giustino F 2017 Rev. Mod. Phys. 89 015003
[111] Madsen G K H, Carrete J and Verstraete M J 2018 Comput. Phys. Commun. 231 140
[112] Beleznay F B, Bogár F and Ladik J 2003 J. Chem. Phys. 119 5690
[113] Xi J, Long M, Tang L, Wang D and Shuai Z 2012 Nanoscale 4 4348
[114] Zhou J J and Bernardi M 2016 Phys. Rev. B 94 201201
[115] Li W 2015 Phys. Rev. B 92 075405
[116] Noffsinger J, Giustino F, Malone B D, Park C H, Louie S G and Cohen M L 2010 Comput. Phys. Commun. 181 2140
[117] Restrepo O D, Varga K and Pantelides S T 2009 Appl. Phys. Lett. 94 212103
[118] Gunst T, Markussen T, Stokbro K and Brandbyge M 2016 Phys. Rev. B 93 035414
[119] Park C H, Bonini N, Sohier T, Samsonidze G, Kozinsky B, Calandra M, Mauri F and Marzari N 2014 Nano Lett. 14 1113
[120] Fiorentini M and Bonini N 2016 Phys. Rev. B 94 085204
[121] Taylor J, Guo H and Wang J 2001 Phys. Rev. B 63 245407
[122] Brandbyge M, Mozos J L, Ordejón P, Taylor J and Stokbro K 2002 Phys. Rev. B 65 165401
[123] Smidstrup S, Markussen T, Vancraeyveld P, Wellendorff J, Schneider J, Gunst T, Verstichel B, Stradi D, Khomyakov P A, Vej-Hansen U G, Lee M E, Chill S T, Rasmussen F, Penazzi G, Corsetti F, Ojanperä A, Jensen K, Palsgaard M L N, Martinez U, Blom A, Brandbyge M and Stokbro K 2019 J. Phys.: Condens. Matter 32 015901
[124] Wang L W 2005 Phys. Rev. B 72 045417
[125] Garcia-Lekue A and Wang L W 2006 Phys. Rev. B 74 245404
[126] Wang L W, Zhao Z and Meza J 2008 Phys. Rev. B 77 165113
[127] Ye M, Jiang X, Li S S and Wang L W 2021 Comput. Phys. Commun. 260 107737
[128] Marcus R A 1993 Rev. Mod. Phys. 65 599
[129] Wang L, Nan G, Yang X, Peng Q, Li Q and Shuai Z 2010 Chem. Soc. Rev. 39 423
[130] Chu I H, Radulaski M, Vukmirovic N, Cheng H P and Wang L W 2011 J. Phys. Chem. C 115 21409
[131] Vukmirović N and Wang L W 2009 Nano Lett. 9 3996
[132] Kang J 2020 J. Phys. Chem. Lett. 11 3615
[133] Broido D A, Malorny M, Birner G, Mingo N and Stewart D A 2007 Appl. Phys. Lett. 91 231922
[134] Garg J, Bonini N, Kozinsky B and Marzari N 2011 Phys. Rev. Lett. 106 045901
[135] Li W, Carrete J, Katcho A N and Mingo N 2014 Comput. Phys. Commun. 185 1747
[136] Schelling P K, Phillpot S R and Keblinski P 2002 Phys. Rev. B 65 144306
[137] Müller-Plathe F 1997 J. Chem. Phys. 106 6082
[138] Lee Y and Hwang G S 2012 Phys. Rev. B 86 075202
[139] Stackhouse S, Stixrude L and Karki B B 2010 Phys. Rev. Lett. 104 208501
[140] McGaughey A J H and Larkin J M 2014 Annu. Rev. Heat Transfer 17 1
[141] Fan Z, Pereira L F C, Wang H Q, Zheng J C, Donadio D and Harju A 2015 Phys. Rev. B 92 094301
[142] Kang J and Wang L W 2017 Phys. Rev. B 96 020302
[143] Marcolongo A, Umari P and Baroni S 2016 Nat. Phys. 12 80
[144] Carbogno C, Ramprasad R and Scheffler M 2017 Phys. Rev. Lett. 118 175901
[145] Wei S H 2004 Comput. Mater. Sci. 30 337
[146] Freysoldt C, Grabowski B, Hickel T, Neugebauer J, Kresse G, Janotti A and Van de Walle C G 2014 Rev. Mod. Phys. 86 253
[147] Sin C K, Zhang J, Tse K and Zhu J 2020 J. Semicond. 41 061101
[148] Xiao Z, Du K Z, Meng W, Wang J, Mitzi D B and Yan Y J 2017 J. Am. Chem. Soc. 139 6054
[149] Xiao Z, Du K Z, Meng W, Mitzi D B and Yan Y 2017 Angew. Chem. 129 12275
[150] Kim S, Hood S N, Park J S, Whalley L D and Walsh A 2020 J. Phys. Energy 2 036001
[151] Huang M, Zheng Z, Dai Z, Guo X, Wang S, Jiang L, Wei J and Chen S 2022 J. Semicond. 43 042101
[152] Goyal A, Gorai P, Peng H, Lany S and Stevanović V 2017 Comput. Mater. Sci. 130 1
[153] Broberg D, Medasani B, Zimmermann N E R, Yu G, Canning A, Haranczyk M, Asta M and Hautier G 2018 Comput. Phys. Commun. 226 165
[154] Henry C H and Lang D V 1977 Phys. Rev. B 15 989
[155] Huang K 1981 Sci. Sin. 24 27
[156] Huang K 2019 J. Semicond. 40 090102
[157] Wang L 2019 J. Semicond. 40 091101
[158] Zhang X, Shen J X, Turiansky M E and Van de Walle C G 2021 Nat. Mater. 20 971
[159] Zhang X and Wei S H 2022 Phys. Rev. Lett. 128 136401
[160] Shi L and Wang L W 2012 Phys. Rev. Lett. 109 245501
[161] Alkauskas A, Yan Q and Van de Walle C G 2014 Phys. Rev. B 90 075202
[162] Wang S, Huang M, Wu Y N, Chu W, Zhao J, Walsh A, Gong X G, Wei S H and Chen S 2022 Nat. Comput. Sci. 2 486
[163] Meggiolaro D and De Angelis F 2018 ACS Energy Lett. 3 2206
[164] Kang J 2020 Phys. Rev. Mater. 4 085405
[165] Du X, Liu Y, Pan W, Pang J, Zhu J, Zhao S, Chen C, Yu Y, Xiao Z, Niu G and Tang J 2022 Adv. Mater. 34 2110252
[166] Hu S, Xia B, Lin Y P, Katase T, Fujioka J, Kamiya T, Hosono H, Du K Z and Xiao Z 2020 Adv. Funct. Mater. 30 1909906
[167] Wang D, Han D, Li X B, Xie S Y, Chen N K, Tian W Q, West D, Sun H B and Zhang S B 2015 Phys. Rev. Lett. 114 196801
[168] Makov G and Payne M C 1995 Phys. Rev. B 51 4014
[169] Lany S and Zunger A 2008 Phys. Rev. B 78 235104
[170] Freysoldt C, Neugebauer J and Van de Walle C G 2009 Phys. Rev. Lett. 102 016402
[171] Komsa H P, Rantala T T and Pasquarello A 2012 Phys. Rev. B 86 045112
[172] Komsa H P, Berseneva N, Krasheninnikov A V and Nieminen R M 2014 Phys. Rev. X 4 031044
[173] Suo Z J, Luo J W, Li S S and Wang L W 2020 Phys. Rev. B 102 174110
[174] Chagas da Silva M, Lorke M, Aradi B, Farzalipour Tabriz M, Frauenheim T, Rubio A, Rocca D and Deák P 2021 Phys. Rev. Lett. 126 076401
[175] Xiao J, Yang K, Guo D, Shen T, Deng H X, Li S S, Luo J W and Wei S H 2020 Phys. Rev. B 101 165306
[176] Nordheim L 1931 Ann. Phys. 401 607
[177] Soven P 1967 Phys. Rev. 156 809
[178] Bellaiche L, Wei S H and Zunger A 1997 Appl. Phys. Lett. 70 3558
[179] Wei S H, Ferreira L G, Bernard J E and Zunger A 1990 Phys. Rev. B 42 9622
[180] Zunger A, Wei S H, Ferreira L G and Bernard J E 1990 Phys. Rev. Lett. 65 353
[181] Gao Q, Sahin H, Kang J and Wei S H 2021 Phys. Rev. B 104 064204
[182] Yang J and Wei S H 2019 Chin. Phys. B 28 086106
[183] Yang J, Zhang P and Wei S H 2018 J. Phys. Chem. Lett. 9 31
[184] Jain A, Ong S P, Hautier G, Chen W, Richards W D, Dacek S, Cholia S, Gunter D, Skinner D, Ceder G and Persson K A 2013 APL Mater. 1 011002
[185] Chakraborti N 2004 Int. Mater. Rev. 49 246
[186] Ji G, Han C, Hu S, Fu P, Chen X, Guo J, Tang J and Xiao Z 2021 J. Am. Chem. Soc. 143 10275
[187] Han C, Ji G, Hu S, Mi R, Fu P, Du K Z and Xiao Z 2021 Chem. Mater. 33 7106
[188] Yu L, Kokenyesi R S, Keszler D A and Zunger A 2013 Adv. Energy Mater. 3 43
[189] Yu L and Zunger A 2012 Phys. Rev. Lett. 108 068701
[190] Zhao X G, Yang J H, Fu Y, Yang D, Xu Q, Yu L, Wei S H and Zhang L 2017 J. Am. Chem. Soc. 139 2630
[191] Zhang X, Shen J X and Van de Walle C G 2020 Adv. Energy Mater. 10 1902830
[192] Dahliah D, Brunin G, George J, Ha V A, Rignanese G M and Hautier G 2021 Energy Environ. Sci. 14 5057
[193] Gaultois M W, Sparks T D, Borg C K H, Seshadri R, Bonificio W D and Clarke D R 2013 Chem. Mater. 25 2911
[194] Davies D W, Butler K T and Walsh A 2019 Chem. Mater. 31 7221
[195] Woodhouse M and Parkinson B A 2008 Chem. Mater. 20 2495
[196] Yan Q, Yu J, Suram S K, Zhou L, Shinde A, Newhouse P F, Chen W, Li G, Persson K A, Gregoire J M and Neaton J B 2017 Proc. Natl. Acad. Sci. USA 114 3040
[197] Walsh A, Yan Y, Huda M N, Al-Jassim M M and Wei S H 2009 Chem. Mater. 21 547
[198] Yan Q, Li G, Newhouse P F, Yu J, Persson K A, Gregoire J M and Neaton J B 2015 Adv. Energy Mater. 5 1401840
[199] Gadiyar C, Strach M, Schouwink P, Loiudice A and Buonsanti R 2018 Chem. Sci. 9 5658
[200] Hossain M K, Sarker H P, Sotelo P, Dang U, Rodríguez-Gutiérrez I, Blawat J, Vali A, Xie W, Oskam G, Huda M N, Macaluso R T and Rajeshwar K 2020 Chem. Mater. 32 6247
[201] Kumari S, Helt L, Junqueira J R C, Kostka A, Zhang S, Sarker S, Mehta A, Scheu C, Schuhmann W and Ludwig A 2020 Int. J. Hydrog. Energy 45 12037
[202] Botella P, López-Moreno S, Errandonea D, Manjón F J, Sans J A, Vie D and Vomiero A 2020 J. Phys.: Condens. Matter 32 385403
[203] Scarongella M, Gadiyar C, Strach M, Rimoldi L, Loiudice A and Buonsanti R 2018 J. Mater. Chem. C 6 12062
[204] Kumari S, Junqueira J R C, Sarker S, Mehta A, Schuhmann W and Ludwig A 2020 J. Chem. Phys. 153 014707
[205] Ninova S, Strach M, Buonsanti R and Aschauer U 2020 J. Chem. Phys. 153 084704
[206] Song A, Chemseddine A, Ahmet I Y, Bogdanoff P, Friedrich D, Abdi F F, Berglund S P and van de Krol R 2020 Chem. Mater. 32 2408
[207] Weng B, Song Z, Zhu R, Yan Q, Sun Q, Grice C G, Yan Y and Yin W J 2020 Nat. Commun. 11 3513
[208] Stephens T gplearn
[209] Li C, He W, Wang D and Zhao L D 2021 Chin. Phys. B 30 067101
[210] Liu Q, Li G, Zhu H and Zhao H 2022 Chin. Phys. B 31 047204
[211] Zhang Y Y, Gao W, Chen S, Xiang H and Gong X G 2015 Comput. Mater. Sci. 98 51
[212] Yang J H, Zhang Y, Yin W J, Gong X G, Yakobson B I and Wei S H 2016 Nano Lett. 16 1110
[213] Yang J H, Yuan Q, Deng H, Wei S H and Yakobson B I 2017 J. Phys. Chem. C 121 123
[214] Zhang X, Zhang Z, Yao S, Chen A, Zhao X and Zhou Z 2018 Npj Comput. Mater. 4 1
[215] Wang L W 2014 Natl. Sci. Rev. 1 604
[216] Wang L W 2002 Phys. Rev. Lett. 88 256402
[217] Ma J and Wang L W 2015 Nano Lett. 15 248
[218] Hou X, Kang J, Qin H, Chen X, Ma J, Zhou J, Chen L, Wang L, Wang L W and Peng X 2019 Nat. Commun. 10 1750
[219] Lu D, Wang H, Chen M, Lin L, Car R, E W, Jia W and Zhang L 2021 Comput. Phys. Commun. 259 107624
[220] Zhang D and Wei S 2021 Chin. Sci. Bull. 66 674
[221] Zhang D B and Wei S H 2017 Npj Comput. Mater. 3 1
[222] Medvedeva J E, Zhuravlev I A, Burris C, Buchholz D B, Grayson M and Chang R P H 2020 J. Appl. Phys. 127 175701
[223] Qian X and Yang R 2018 Phys. Rev. B 98 224108
[224] Glensk A, Grabowski B, Hickel T and Neugebauer J 2014 Phys. Rev. X 4 011018
[225] Glensk A, Grabowski B, Hickel T and Neugebauer J 2015 Phys. Rev. Lett. 114 195901
[226] Hickel T, Grabowski B, Körmann F and Neugebauer J 2011 J. Phys.: Condens. Matter 24 053202
[227] Qiao S, Wu Y N, Yan X, Monserrat B, Wei S H and Huang B 2022 Phys. Rev. B 105 115201

[1]	Predicting novel atomic structure of the lowest-energy Fe_nP_13-n(n=0-13) clusters: A new parameter for characterizing chemical stability Yuanqi Jiang(蒋元祺), Ping Peng(彭平). Chin. Phys. B, 2023, 32(4): 047102.
[2]	Ferroelectricity induced by the absorption of water molecules on double helix SnIP Dan Liu(刘聃), Ran Wei(魏冉), Lin Han(韩琳), Chen Zhu(朱琛), and Shuai Dong(董帅). Chin. Phys. B, 2023, 32(3): 037701.
[3]	A theoretical study of fragmentation dynamics of water dimer by proton impact Zhi-Ping Wang(王志萍), Xue-Fen Xu(许雪芬), Feng-Shou Zhang(张丰收), and Xu Wang(王旭). Chin. Phys. B, 2023, 32(3): 033401.
[4]	Plasmonic hybridization properties in polyenes octatetraene molecules based on theoretical computation Nan Gao(高楠), Guodong Zhu(朱国栋), Yingzhou Huang(黄映洲), and Yurui Fang(方蔚瑞). Chin. Phys. B, 2023, 32(3): 037102.
[5]	Effects of π-conjugation-substitution on ESIPT process for oxazoline-substituted hydroxyfluorenes Di Wang(汪迪), Qiao Zhou(周悄), Qiang Wei(魏强), and Peng Song(宋朋). Chin. Phys. B, 2023, 32(2): 028201.
[6]	High-order harmonic generation of the cyclo[18]carbon molecule irradiated by circularly polarized laser pulse Shu-Shan Zhou(周书山), Yu-Jun Yang(杨玉军), Yang Yang(杨扬), Ming-Yue Suo(索明月), Dong-Yuan Li(李东垣), Yue Qiao(乔月), Hai-Ying Yuan(袁海颖), Wen-Di Lan(蓝文迪), and Mu-Hong Hu(胡木宏). Chin. Phys. B, 2023, 32(1): 013201.
[7]	First-principles study of a new BP₂ two-dimensional material Zhizheng Gu(顾志政), Shuang Yu(于爽), Zhirong Xu(徐知荣), Qi Wang(王琪), Tianxiang Duan(段天祥), Xinxin Wang(王鑫鑫), Shijie Liu(刘世杰), Hui Wang(王辉), and Hui Du(杜慧). Chin. Phys. B, 2022, 31(8): 086107.
[8]	Adaptive semi-empirical model for non-contact atomic force microscopy Xi Chen(陈曦), Jun-Kai Tong(童君开), and Zhi-Xin Hu(胡智鑫). Chin. Phys. B, 2022, 31(8): 088202.
[9]	Collision site effect on the radiation dynamics of cytosine induced by proton Xu Wang(王旭), Zhi-Ping Wang(王志萍), Feng-Shou Zhang(张丰收), and Chao-Yi Qian (钱超义). Chin. Phys. B, 2022, 31(6): 063401.
[10]	First principles investigation on Li or Sn codoped hexagonal tungsten bronzes as the near-infrared shielding material Bo-Shen Zhou(周博深), Hao-Ran Gao(高浩然), Yu-Chen Liu(刘雨辰), Zi-Mu Li(李子木),Yang-Yang Huang(黄阳阳), Fu-Chun Liu(刘福春), and Xiao-Chun Wang(王晓春). Chin. Phys. B, 2022, 31(5): 057804.
[11]	Laser-induced fluorescence experimental spectroscopy and theoretical calculations of uranium monoxide Xi-Lin Bai(白西林), Xue-Dong Zhang(张雪东), Fu-Qiang Zhang(张富强), and Timothy C Steimle. Chin. Phys. B, 2022, 31(5): 053301.
[12]	Insights into the adsorption of water and oxygen on the cubic CsPbBr₃ surfaces: A first-principles study Xin Zhang(张鑫), Ruge Quhe(屈贺如歌), and Ming Lei(雷鸣). Chin. Phys. B, 2022, 31(4): 046401.
[13]	Tunable electronic properties of GaS-SnS₂ heterostructure by strain and electric field Da-Hua Ren(任达华), Qiang Li(李强), Kai Qian(钱楷), and Xing-Yi Tan(谭兴毅). Chin. Phys. B, 2022, 31(4): 047102.
[14]	Influence of intramolecular hydrogen bond formation sites on fluorescence mechanism Hong-Bin Zhan(战鸿彬), Heng-Wei Zhang(张恒炜), Jun-Jie Jiang(江俊杰), Yi Wang(王一), Xu Fei(费旭), and Jing Tian(田晶). Chin. Phys. B, 2022, 31(3): 038201.
[15]	Terahertz spectroscopy and lattice vibrational analysis of pararealgar and orpiment Ya-Wei Zhang(张亚伟), Guan-Hua Ren(任冠华), Xiao-Qiang Su(苏晓强), Tian-Hua Meng(孟田华), and Guo-Zhong Zhao(赵国忠). Chin. Phys. B, 2022, 31(10): 103302.

No Suggested Reading articles found!

Viewed

Full text

Abstract

Cited

Metrics
Related Articles

Advances and challenges in DFT-based energy materials design

Cite this article:

Online attention