| COMPUTATIONAL PROGRAMS FOR PHYSICS |
Prev
Next
|
|
|
An efficient algorithm for generating perfect special quasirandom structures with many-body correlation functions and its application to the Kronig-Penney model |
| Tian-Ze Li(李天择)1, Chang-Chun He(何长春)1,2, and Xiao-Bao Yang(杨小宝)1,† |
1 School of Physics and Optoelectronics, South China University of Technology, Guangzhou 510640, China;
2 Guangdong Provincial Key Laboratory of Functional and Intelligent Hybrid Materials and Devices, South China University of Technology, Guangzhou 510640, China |
|
|
|
|
Abstract The special quasirandom structure (SQS) method provides an ideal representation of disordered structures. However, it is still a challenge to generate structures that perfectly satisfy the constraints of correlation functions, especially for many-body interactions. Taking one-dimensional systems as an example, we develop an efficient SQS construction algorithm for multi-component materials based on De Bruijn sequences, which can be extended to systems with higher dimensions and more components. The SQSs constructed by our algorithm are shown to universally satisfy all the constraints of 1 ~ n-body interactions, and the numbers of consecutive identical-atom subsequences follow a unified counting rule. Based on the Kronig–Penney model, we have systematically investigated the impact of structural disorder on electronic properties. As the cell size increases, there are the same trends in the electronic structures obtained from SQSs and fully random structures, while SQSs display markedly faster convergence and significantly reduced fluctuations. We demonstrate that SQS provides a reliable and efficient finite-size representation for electronic-structure calculations of disordered systems.
|
Received: 15 February 2026
Revised: 05 May 2026
Accepted manuscript online: 07 May 2026
|
|
PACS:
|
61.43.Dq
|
(Amorphous semiconductors, metals, and alloys)
|
| |
71.23.-k
|
(Electronic structure of disordered solids)
|
| |
02.70.-c
|
(Computational techniques; simulations)
|
|
| Fund: This work is financially supported by the National Natural Science Foundation of China (Grant Nos. 12474228 and 12504268) and the Fund of State Key Laboratory of Quantum Functional Materials (Grant No. QFM2025KF008). |
Corresponding Authors:
Xiao-Bao Yang
E-mail: scxbyang@scut.edu.cn
|
Cite this article:
Tian-Ze Li(李天择), Chang-Chun He(何长春), and Xiao-Bao Yang(杨小宝) An efficient algorithm for generating perfect special quasirandom structures with many-body correlation functions and its application to the Kronig-Penney model 2026 Chin. Phys. B 35 076102
|
[1] Johansson C H and Linde J O 1935 Ann. Phys. (Berlin) 417 1
[2] Anderson P W 1958 Phys. Rev. 109 1492
[3] Popescu V and Zunger A 2010 Phys. Rev. Lett. 104 236403
[4] Jankousky, M, Pashov D, Mazo J H, et al. 2026 Nat. Phys. 22 88
[5] Sanchez J M, Ducastelle F and Gratias D 1984 Physica A 128 334
[6] Tian F, Lin D Y, Gao X, et al. 2020 The J. Chem. Phys. 153 034101
[7] Schoen J M 1969 Phys. Rev. 184 858
[8] Soven P 1967 Phys. Rev. 156 809
[9] Zunger A, Wei S H, Ferreira L G, et al. 1990 Phys. Rev. Lett. 65 353
[10] Kohn W and Sham L J 1965 Phys. Rev. 140 A1133
[11] Van De Walle A 2009 Calphad 33 266
[12] Jiang C and Uberuaga B P 2016 Phys. Rev. Lett. 116 105501
[13] Shin D, van de Walle A, Wang Y, et al. 2007 Phys. Rev. B 76 144204
[14] Sahara R, Emura S, Ii S, et al. 2014 Sci. Technol. Adv. Mater. 15 035014
[15] Shin D, Arroyave R, Liu Z K, et al. 2006 Phys. Rev. B 74 024204
[16] Wei S H, Ferreira L G, Bernard J E, et al. 1990 Phys. Rev. B 42 9622
[17] Yamada R, Masago A, Fukushima T, et al. 2021 Solid State Commun. 323 114115
[18] Jiang B, Lin D Y, Wang X, et al. 2022 J. Appl. Phys. 132 224101
[19] Jiang Z, Nahas Y, Xu B, et al. 2016 J. Phys.: Condens. Matter 28 475901
[20] Voas B K, Usher T M, Liu X, et al. 2014 Phys. Rev. B 90 024105
[21] Wang H, Chroneos A, Jiang C, et al. 2012 Phys. Chem. Chem. Phys. 14 11737
[22] Jiang C and Chroneos A 2018 Phys. Chem. Chem. Phys. 20 1173
[23] Wong Z M, Tan T L, Yang S W, et al. 2018 J. Phys.: Condens. Matter 30 485402
[24] Wang H, Chroneos A, Jiang C, et al. 2013 Phys. Chem. Chem. Phys. 15 7599
[25] van de Walle A, Tiwary P, et al. 2013 Calphad 42 13
[26] Shinohara K, Seko A, Horiyama T, et al. 2021 Phys. Rev. Mater. 5 113803
[27] Jiang C and Uberuaga B P 2016 Phys. Rev. Lett. 116 105501
[28] Zhang J, King D J, Burr P A, et al. 2025 J. Nucl. Mater. 620 156308
[29] Sivardiere J and Lajzerowicz J 1975 Phys. Rev. A 11 2090
[30] de Bruijn N G 1946 Proc. K. Ned. Akad. Wet. 49 758
[31] Hierholzer C and Wiener C 1873 Math. Ann. 6 30
[32] Shiu W 1997 Ars Combin. 47 33
[33] Hurlbert G and Isaak G 1994 Contemp. Math. 178 153
[34] Hurlbert G and Isaak G 1993 J. Comb. Theory Ser. A 64 50
[35] Kronig R D L and Penney W G 1931 Proc. R. Soc. A 130 499
[36] Mott N F and Twose W D 1961 Adv. Phys. 10 107
[37] Luna-Acosta G A, Izrailev F M, Makarov N M, Kuhl U, et al. 2009 Phys. Rev. B 80 115112
[38] Bishop M, Borovyk V and Wehr J 2015 J. Stat. Phys. 160 151
[39] Ishii K 1973 Prog. Theor. Phys. Suppl. 53 77
[40] Kramer B and MacKinnon A 1993 Rep. Prog. Phys. 56 1469 |
| 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
|
|
|
