[1] Kato D, Hongo K, Maezono R, Higashi M, Kunioku H, Yabuuchi M, Suzuki H, Okajima H, Zhong C, Nakano K, Abe R, Kageyama H 2017 J. Am. Chem. Soc. 139 18725 doi: 10.1021/jacs.7b11497
[2] Luu S D N, Vaqueiro P 2016 J. Materiomics 2 131 doi: 10.1016/j.jmat.2016.04.002
[3] Ghorpade U V, Suryawanshi M P, Green M A, Wu T, Hao X, Ryan K M 2023 Chem. Rev. 123 327 doi: 10.1021/acs.chemrev.2c00422
[4] Kageyama H, Hayashi K, Maeda K, Attfield J P, Hiroi Z, Rondinelli J M, Poeppelmeier K R 2018 Nat. Commun. 9 772 doi: 10.1038/s41467-018-02838-4
[5] Gibson Q D, Zhao T, Daniels L M, Walker H C, Daou R, Hébert S, Zanella M, Dyer M S, Claridge J B, Slater B, Gaultois M W, Corà F, Alaria J, Rosseinsky M J 2021 Science 373 1017 doi: 10.1126/science.abh1619
[6] Majhi K, Pal K, Lohani H, Banerjee A, Mishra P, Yadav A K, Ganesan R, Sekhar B R, Waghmare U V, Anil Kumar P S 2017 Appl. Phys. Lett. 110 162102 doi: 10.1063/1.4981875
[7] Qiu W J, Xi L L, Wei P, Ke X Z, Yang J H, Zhang W Q 2014 PNAS 111 15031 doi: 10.1073/pnas.1410349111
[8] Xie L, Feng J H, Li R, He J Q 2020 Phys. Rev. Lett. 125 245901 doi: 10.1103/PhysRevLett.125.245901
[9] Ruck M, Poudeu Poudeu P F, Söhnel T 2004 Z. Anorg. Allg. Chem. 630 63 doi: 10.1002/zaac.200300248
[10] Quarta D, Toso S, Fieramosca A, Dominici L, Caliandro R, Moliterni A, Tobaldi D M, Saleh G, Gushchina I, Brescia R, Prato M, Infante I, Cola A, Giannini C, Manna L, Gigli G, Giansante C 2023 Chem. Mater. 35 9900 doi: 10.1021/acs.chemmater.3c01403
[11] Kresse G, Furthmüller J 1996 Phys. Rev. B 54 11169 doi: 10.1103/PhysRevB.54.11169
[12] Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865 doi: 10.1103/PhysRevLett.77.3865
[13] Blöchl P E 1994 Phys. Rev. B 50 17953 doi: 10.1103/PhysRevB.50.17953
[14] Heyd J, Peralta J E, Scuseria G E, Martin R L 2005 J. Chem. Phys. 123 174101 doi: 10.1063/1.2085170
[15] Saha S, Sinha T P, Mookerjee A 2000 J. Phys. Condens. Matter 12 3325 doi: 10.1088/0953-8984/12/14/309
[16] Gajdoš M, Hummer K, Kresse G, Furthmüller J, Bechstedt F 2006 Phys. Rev. B 73 045112 doi: 10.1103/PhysRevB.73.045112
[17] Ganose A M, Park J, Faghaninia A, Woods-Robinson R, Persson K A, Jain A 2021 Nat. Commun. 12 2222 doi: 10.1038/s41467-021-22440-5
[18] Ramawat S, Kukreti S, Dixit A 2023 Phys. Rev. Materials 7 085403 doi: 10.1103/PhysRevMaterials.7.085403
[19] Natarajan A R, Gupta M K, Mittal R, Kanchana V 2023 Mater. Today Commun. 34 105309 doi: 10.1016/j.mtcomm.2022.105309
[20] Rode D L 1975 Semiconductors and Semimetals (Elsevier) pp1–89
[21] Tadano T, Tsuneyuki S 2015 Phys. Rev. B 92 054301 doi: 10.1103/PhysRevB.92.054301
[22] Tadano T, Gohda Y, Tsuneyuki S 2014 J. Phys.: Condens. Matter. 26 225402 doi: 10.1088/0953-8984/26/22/225402
[23] Zhou F, Sadigh B, Åberg D, Xia Y, Ozoliņš V 2019 Phys. Rev. B 100 184309 doi: 10.1103/PhysRevB.100.184309
[24] Ju Z, Ma D K, Chang Z 2025 Phys. Rev. B 111 134302 doi: 10.1103/PhysRevB.111.134302
[25] Zheng J Z, Lin C P, Lin C J, Hautier G, Guo R Q, Huang B L 2024 npj Comput. Mater. 10 30 doi: 10.1038/s41524-024-01211-y
[26] Xie Q Y, Xiao F, Zhang K W, Wang B T 2024 Phys. Rev. B 110 045203 doi: 10.1103/PhysRevB.110.045203
[27] Xiao F, Xie Q Y, Ming X, Li H, Zhang J R, Wang B T 2024 Phys. Rev. B 109 245202 doi: 10.1103/PhysRevB.109.245202
[28] Xie Q Y, Ma J J, Liu Q Y, Liu P F, Zhang P, Zhang K W, Wang B T 2022 Phys. Chem. Chem. Phys. 24 7303 doi: 10.1039/D1CP05708A
[29] Simoncelli M, Marzari N, Mauri F 2019 Nat. Phys. 15 809 doi: 10.1038/s41567-019-0520-x
[30] Simoncelli M, Marzari N, Mauri F 2022 Phys. Rev. X 12 041011 doi: 10.1103/PhysRevX.12.041011
[31] Slack G A 1973 J. Phys. Chem. Solids 34 321 doi: 10.1016/0022-3697(73)90092-9
[32] Hao Y Z, Che J W, Wang X Y, Li X J, Lookman T, Sun J, Ding X D, Gao Z B 2025 Phys. Rev. B 111 195207 doi: 10.1103/PhysRevB.111.195207
[33] Cutler M, Leavy J F, Fitzpatrick R L 1964 Phys. Rev. 133 A1143 doi: 10.1103/PhysRev.133.A1143
[34] Yu L, Zunger A 2012 Phys. Rev. Lett. 108 068701 doi: 10.1103/PhysRevLett.108.068701
[35] Zhu C, Liu Y, Wang D, Zhu Z, Zhou P, Tu Y, Yang G, Chen H, Zang Y, Du J, Yan W 2024 Cell Rep. Phys. Sci. 5 102321 doi: 10.1016/j.xcrp.2024.102321
[36] Basera P, Bhattacharya S 2022 J. Phys. Chem. Lett. 13 6439 doi: 10.1021/acs.jpclett.2c01337
[37] Xia Y, Ozoliņš V, Wolverton C 2020 Phys. Rev. Lett. 125 085901 doi: 10.1103/PhysRevLett.125.085901
[38] Tadano T, Saidi W A 2022 Phys. Rev. Lett. 129 185901 doi: 10.1103/PhysRevLett.129.185901
[39] Li W, Mingo N 2014 Phys. Rev. B 89 184304 doi: 10.1103/PhysRevB.89.184304
[40] Christensen M, Abrahamsen A B, Christensen N B, Juranyi F, Andersen N H, Lefmann K, Andreasson J, Bahl C R H, Iversen B B 2008 Nature Mater 7 811 doi: 10.1038/nmat2273
[41] Allen P B, Feldman J L 1989 Phys. Rev. Lett. 62 645 doi: 10.1103/PhysRevLett.62.645
[42] Zheng J Z, Shi D L, Yang Y W, Lin C J, Huang H, Guo R Q, Huang B L 2022 Phys. Rev. B 105 224303 doi: 10.1103/PhysRevB.105.224303
[43] 郑建军, 张丽萍 2023 物理学报 72 086301 doi: 10.7498/aps.72.20222015 Zheng J J, Zhang L P 2023 Acta Phys. Sin. 72 086301 doi: 10.7498/aps.72.20222015
[44] Chen X K, Zhu J, Qi M, Jia P Z, Xie Z X 2025 Phys. Rev. Appl. 23 034085 doi: 10.1103/PhysRevApplied.23.034085