Machine-Learning Spectral Indicators of Topology.
X-ray absorption spectroscopy
machine learning
topological materials
Journal
Advanced materials (Deerfield Beach, Fla.)
ISSN: 1521-4095
Titre abrégé: Adv Mater
Pays: Germany
ID NLM: 9885358
Informations de publication
Date de publication:
Dec 2022
Dec 2022
Historique:
revised:
18
07
2022
received:
06
05
2022
pubmed:
5
10
2022
medline:
5
10
2022
entrez:
4
10
2022
Statut:
ppublish
Résumé
Topological materials discovery has emerged as an important frontier in condensed matter physics. While theoretical classification frameworks have been used to identify thousands of candidate topological materials, experimental determination of materials' topology often poses significant technical challenges. X-ray absorption spectroscopy (XAS) is a widely used materials characterization technique sensitive to atoms' local symmetry and chemical bonding, which are intimately linked to band topology by the theory of topological quantum chemistry (TQC). Moreover, as a local structural probe, XAS is known to have high quantitative agreement between experiment and calculation, suggesting that insights from computational spectra can effectively inform experiments. In this work, computed X-ray absorption near-edge structure (XANES) spectra of more than 10 000 inorganic materials to train a neural network (NN) classifier that predicts topological class directly from XANES signatures, achieving F
Identifiants
pubmed: 36193763
doi: 10.1002/adma.202204113
doi:
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Pagination
e2204113Subventions
Organisme : National Science Foundation
ID : DGE-1745303
Organisme : National Science Foundation
ID : 1122374
Organisme : National Science Foundation
ID : DMR-2011750
Organisme : Basic Energy Sciences
ID : DE-SC0020148
Organisme : Office of Science
ID : DE-AC02-06CH11357
Organisme : Office of Science
ID : DE-SC0021940
Organisme : Schmidt DataX Fund, Schmidt Futures Foundation
Organisme : HORIZON EUROPE European Research Council
ID : 101020833
Organisme : Advanced Scientific Computing Research
ID : DE-AC02-05CH11231
Informations de copyright
© 2022 The Authors. Advanced Materials published by Wiley-VCH GmbH.
Références
M. Z. Hasan, C. L. Kane, Rev. Mod. Phys. 2010, 82, 3045.
X.-L. Qi, S.-C. Zhang, Rev. Mod. Phys. 2011, 83, 1057.
B. Yan, S.-C. Zhang, Rep. Prog. Phys. 2012, 75, 096501.
A. Bansil, H. Lin, T. Das, Rev. Mod. Phys. 2016, 88, 021004.
B. Yan, C. Felser, Annu. Rev. Condens. Matter Phys. 2017, 8, 337.
N. P. Armitage, E. J. Mele, A. Vishwanath, Rev. Mod. Phys. 2018, 90, 015001.
B. Bradlyn, L. Elcoro, J. Cano, M. Vergniory, Z. Wang, C. Felser, M. Aroyo, B. A. Bernevig, Nature 2017, 547, 298.
J. Kruthoff, J. De Boer, J. Van Wezel, C. L. Kane, R.-J. Slager, Phys. Rev. X 2017, 7, 041069.
J. Cano, B. Bradlyn, Z. Wang, L. Elcoro, M. Vergniory, C. Felser, M. Aroyo, B. A. Bernevig, Phys. Rev. B 2018, 97, 035139.
L. Elcoro, Z. Song, B. A. Bernevig, Phys. Rev. B 2020, 102, 035110.
B. J. Wieder, B. Bradlyn, J. Cano, Z. Wang, M. G. Vergniory, L. Elcoro, A. A. Soluyanov, C. Felser, T. Neupert, N. Regnault, B. A. Bernevig, Nat. Rev. Mater. 2022, 7, 196.
A. Bouhon, G. F. Lange, R.-J. Slager, Phys. Rev. B 2021, 103, 245127.
D. Călugăru, A. Chew, L. Elcoro, Y. Xu, N. Regnault, Z.-D. Song, B. A. Bernevig, Nat. Phys. 2022, 18, 185.
R.-J. Slager, A. Mesaros, V. Juričić, J. Zaanen, Nat. Phys. 2013, 9, 98.
P. Jadaun, D. Xiao, Q. Niu, S. K. Banerjee, Phys. Rev. B 2013, 88, 085110.
C.-K. Chiu, J. C. Teo, A. P. Schnyder, S. Ryu, Rev. Mod. Phys. 2016, 88, 035005.
H. C. Po, A. Vishwanath, H. Watanabe, Nat. Commun. 2017, 8, 50.
Z. Song, T. Zhang, Z. Fang, C. Fang, Nat. Commun. 2018, 9, 3530.
Z. Song, S.-J. Huang, Y. Qi, C. Fang, M. Hermele, Sci. Adv. 2019, 5, eaax2007.
H. C. Po, J. Phys.: Condens. Matter 2020, 32, 263001.
B. Peng, Y. Jiang, Z. Fang, H. Weng, C. Fang, Phys. Rev. B 2022, 105, 235138.
R. Chen, H. C. Po, J. B. Neaton, A. Vishwanath, Nat. Phys. 2018, 14, 55.
H. Watanabe, H. C. Po, A. Vishwanath, Sci. Adv. 2018, 4, eaat8685.
K. Choudhary, K. F. Garrity, F. Tavazza, Sci. Rep. 2019, 9, 8534.
K. Choudhary, K. F. Garrity, J. Jiang, R. Pachter, F. Tavazza, npj Comput. Mater. 2020, 6, 49.
K. Choudhary, K. F. Garrity, N. J. Ghimire, N. Anand, F. Tavazza, Phys. Rev. B 2021, 103, 155131.
M. Vergniory, L. Elcoro, C. Felser, N. Regnault, B. A. Bernevig, Z. Wang, Nature 2019, 566, 480.
T. Zhang, Y. Jiang, Z. Song, H. Huang, Y. He, Z. Fang, H. Weng, C. Fang, Nature 2019, 566, 475.
F. Tang, H. C. Po, A. Vishwanath, X. Wan, Nature 2019, 566, 486.
F. Tang, H. C. Po, A. Vishwanath, X. Wan, Sci. Adv. 2019, 5, eaau8725.
F. Tang, H. C. Po, A. Vishwanath, X. Wan, Nat. Phys. 2019, 15, 470.
D. Wang, F. Tang, J. Ji, W. Zhang, A. Vishwanath, H. C. Po, X. Wan, Phys. Rev. B 2019, 100, 195108.
Y. Xu, L. Elcoro, Z.-D. Song, B. J. Wieder, M. Vergniory, N. Regnault, Y. Chen, C. Felser, B. A. Bernevig, Nature 2020, 586, 702.
M. G. Vergniory, B. J. Wieder, L. Elcoro, S. S. Parkin, C. Felser, B. A. Bernevig, N. Regnault, Science 2022, 376, eabg9094.
S. Suga, A. Sekiyama, Photoelectron Spectroscopy: Bulk and Surface Electronic Structures, Vol. 176, Springer, Berlin, Germany 2013.
B. Lv, T. Qian, H. Ding, Nat. Rev. Phys. 2019, 1, 609.
P. Raccuglia, K. C. Elbert, P. D. Adler, C. Falk, M. B. Wenny, A. Mollo, M. Zeller, S. A. Friedler, J. Schrier, A. J. Norquist, Nature 2016, 533, 73.
Y. Liu, T. Zhao, W. Ju, S. Shi, J. Materiomics 2017, 3, 159.
R. Gómez-Bombarelli, J. N. Wei, D. Duvenaud, J. M. Hernández-Lobato, B. Sánchez-Lengeling, D. Sheberla, J. Aguilera-Iparraguirre, T. D. Hirzel, R. P. Adams, A. Aspuru-Guzik, ACS Cent. Sci. 2018, 4, 268.
H. Zhang, K. Hippalgaonkar, T. Buonassisi, O. M. Løvvik, E. Sagvolden, D. Ding, ES Energy Environ. 2018, 2, 1.
P. Mikulskis, M. R. Alexander, D. A. Winkler, Adv. Intell. Syst. 2019, 1, 1900045.
Y. Juan, Y. Dai, Y. Yang, J. Zhang, J. Mater. Sci. Technol. 2020, 79, 178.
A. G. Kusne, H. Yu, C. Wu, H. Zhang, J. Hattrick-Simpers, B. DeCost, S. Sarker, C. Oses, C. Toher, S. Curtarolo, A. V. Davydov, R. Agarwal, L. A. Bendersky, M. Li, A. Mehta, I. Takeuchi, Nat. Commun. 2020, 11, 5966.
A. Mannodi-Kanakkithodi, M. K. Chan, Trends Chem. 2021, 3, 79.
G. Pilania, C. Wang, X. Jiang, S. Rajasekaran, R. Ramprasad, Sci. Rep. 2013, 3, 2810.
L. Ward, A. Agrawal, A. Choudhary, C. Wolverton, npj Comput. Mater. 2016, 2, 16028.
J. Carrete, W. Li, N. Mingo, S. Wang, S. Curtarolo, Phys. Rev. X 2014, 4, 011019.
N. Claussen, B. A. Bernevig, N. Regnault, Phys. Rev. B 2020, 101, 245117.
J. F. Rodriguez-Nieva, M. S. Scheurer, Nat. Phys. 2019, 15, 790.
A. Ma, Y. Zhang, T. Christensen, H. C. Po, L. Jing, L. Fu, M. Soljačić, arXiv: 2202.05255, 2022.
Y. Zhang, E.-A. Kim, Phys. Rev. Lett. 2017, 118, 216401.
W. Lian, S.-T. Wang, S. Lu, Y. Huang, F. Wang, X. Yuan, W. Zhang, X. Ouyang, X. Wang, X. Huang, L. He, X. Chang, D.-L. Deng, L. Duan, Phys. Rev. Lett. 2019, 122, 210503.
M. S. Scheurer, R.-J. Slager, Phys. Rev. Lett. 2020, 124, 226401.
P. Zhang, H. Shen, H. Zhai, Phys. Rev. Lett. 2018, 120, 066401.
G. Carleo, I. Cirac, K. Cranmer, L. Daudet, M. Schuld, N. Tishby, L. Vogt-Maranto, L. Zdeborová, Rev. Mod. Phys. 2019, 91, 045002.
M. R. Carbone, S. Yoo, M. Topsakal, D. Lu, Phys. Rev. Mater. 2019, 3, 033604.
A. Cui, K. Jiang, M. Jiang, L. Shang, L. Zhu, Z. Hu, G. Xu, J. Chu, Phys. Rev. Appl. 2019, 12, 054049.
B. Han, Y. Lin, Y. Yang, N. Mao, W. Li, H. Wang, K. Yasuda, X. Wang, V. Fatemi, L. Zhou, J. I.-J. Wang, Q. Ma, Y. Cao, D. Rodan-Legrain, Y.-Q. Bie, E. Navarro-Moratalla, D. Klein, D. MacNeill, S. Wu, H. Kitadai, X. Ling, P. Jarillo-Herrero, J. Kong, J. Yin, T. Palacios, Adv. Mater. 2020, 32, 2000953.
A. M. Samarakoon, K. Barros, Y. W. Li, M. Eisenbach, Q. Zhang, F. Ye, V. Sharma, Z. Dun, H. Zhou, S. A. Grigera, C. D. Batista, D. A. Tennant, Nat. Commun. 2020, 11, 892.
Y. Zhang, A. Mesaros, K. Fujita, S. Edkins, M. Hamidian, K. Ch'ng, H. Eisaki, S. Uchida, J. S. Davis, E. Khatami, E.-A. Kim, Nature 2019, 570, 484.
B. S. Rem, N. Käming, M. Tarnowski, L. Asteria, N. Fläschner, C. Becker, K. Sengstock, C. Weitenberg, Nat. Phys. 2019, 15, 917.
M. Newville, Rev. Mineral. Geochem. 2014, 78, 33.
A. Gaur, B. Shrivastava, Rev. J. Chem. 2015, 5, 361.
S. B. Torrisi, M. R. Carbone, B. A. Rohr, J. H. Montoya, Y. Ha, J. Yano, S. K. Suram, L. Hung, npj Comput. Mater. 2020, 6, 109.
C. Zheng, C. Chen, Y. Chen, S. P. Ong, Patterns 2020, 1, 100013.
S. Kiyohara, T. Miyata, K. Tsuda, T. Mizoguchi, Sci. Rep. 2018, 8, 13548.
A. Guda, S. Guda, A. Martini, A. Kravtsova, A. Algasov, A. Bugaev, S. Kubrin, L. Guda, P. Šot, J. van Bokhoven, C. Copéret, A. Soldatov, npj Comput. Mater. 2021, 7, 203.
Y. Suzuki, H. Hino, M. Kotsugi, K. Ono, npj Comput. Mater. 2019, 5, 39.
M. R. Carbone, M. Topsakal, D. Lu, S. Yoo, Phys. Rev. Lett. 2020, 124, 156401.
C. D. Rankine, M. M. Madkhali, T. J. Penfold, J. Phys. Chem. A 2020, 124, 4263.
J. Lüder, Phys. Rev. B 2021, 103, 045140.
K. Mathew, C. Zheng, D. Winston, C. Chen, A. Dozier, J. J. Rehr, S. P. Ong, K. A. Persson, Sci. Data 2018, 5, 180151.
A. Jain, S. P. Ong, G. Hautier, W. Chen, W. D. Richards, S. Dacek, S. Cholia, D. Gunter, D. Skinner, G. Ceder, K. A. Persson, APL Mater. 2013, 1, 011002.
C. Zheng, K. Mathew, C. Chen, Y. Chen, H. Tang, A. Dozier, J. J. Kas, F. D. Vila, J. J. Rehr, L. F. J. Piper, K. A. Persson, S. P. Ong, npj Comput. Mater. 2018, 4, 12.
S. P. Ong, W. D. Richards, A. Jain, G. Hautier, M. Kocher, S. Cholia, D. Gunter, V. L. Chevrier, K. A. Persson, G. Ceder, Comput. Mater. Sci. 2013, 68, 314.
S. P. Ong, S. Cholia, A. Jain, M. Brafman, D. Gunter, G. Ceder, K. A. Persson, Comput. Mater. Sci. 2015, 97, 209.
J. J. Rehr, J. J. Kas, F. D. Vila, M. P. Prange, K. Jorissen, Phys. Chem. Chem. Phys. 2010, 12, 5503.
G. Bergerhoff, I. Brown, F. H. Allen, Crystallographic Databases, International Union of Crystallography, Chester, UK 1987.
J. E. Penner-Hahn, Compr. Coord. Chem. II 2003, 2, 159.
Q. Xu, Y. Zhang, K. Koepernik, W. Shi, J. van den Brink, C. Felser, Y. Sun, npj Comput. Mater. 2020, 6, 32.
X. Meng, G. E. Karniadakis, J. Comput. Phys. 2020, 401, 109020.
A. Agarwala, V. B. Shenoy, Phys. Rev. Lett. 2017, 118, 236402.
E. Prodan, J. Phys. A: Math. Theor. 2011, 44, 113001.
F. Pedregosa, G. Varoquaux, A. Gramfort, V. Michel, B. Thirion, O. Grisel, M. Blondel, P. Prettenhofer, R. Weiss, V. Dubourg, J. Vanderplas, A. Passos, D. Cournapeau, M. Brucher, M. Perrot, E. Duchesnay, J. Mach. Learn. Res. 2011, 12, 2825.
A. Paszke, S. Gross, F. Massa, A. Lerer, J. Bradbury, G. Chanan, T. Killeen, Z. Lin, N. Gimelshein, L. Antiga, A. Desmaison, A. Kopf, E. Yang, Z. DeVito, M. Raison, A. Tejani, S. Chilamkurthy, B. Steiner, L. Fang, J. Bai, S. Chintala, in Advances in Neural Information Processing Systems 32, (Eds: H. Wallach, H. Larochelle, A. Beygelzimer, F. d'Alché-Buc, E. Fox, R. Garnett), Curran Associates, Inc., Red Hook, NY, USA 2019, pp. 8024-8035.
M. Fey, J. E. Lenssen, arXiv: 1903.02428, 2019.