Topological phase transitions in Tl2Ta2O7 under strain regulation

Xu Shi-Lin; Hu Yue-Fang; Yuan Dan-Wen; Chen Wei; Zhang Wei

doi:10.7498/aps.72.20230043

Abstract

Topological electronic materials exhibit many novel physical properties, such as low dissipation transport and high carrier mobility. These extraordinary properties originate from their non-trivial topological electronic structures in momentum space. In recent years, topological phase transitions based on topological electronic materials have gradually become one of the hot topics in condensed matter physics. Using first-principles calculations, we explore the topological phase transitions driven by in-plane strain in ternary pyrochlore oxide Tl₂Ta₂O₇. Firstly, we analyze the atomic-orbital-resolved band structure and find that the O (p_x+p_y) and p_z orbitals of the system near the Fermi level have band inversion, indicating the emergence of topological phase transitions in the system. Then the tight-binding models are constructed to calculate the Z₂ topological invariants, which can determine the topologically non-trivial feature of the system. Finally, topological properties such as surface states and a three-dimensional Dirac cone are studied. It is found that Tl₂Ta₂O₇ without strain is a semimetal with a quadratic band touching point at Fermi level, while the in-plane strain can drive the topological phase transition via breaking crystalline symmetries. When the system is under the –1% in-plane compression strain and without considering the spin orbit coupling (SOC), the application of strain results in two triply degenerate nodal points formed in the –Z to Γ direction and Γ to Z direction, respectively. When the SOC is included, there are two fourfold degenerate Dirac points on the –Z to Γ path and Γ to Z path, respectively. Thus, the –1% in-plane compression strain makes the system transit from the quadratic contact point semimetal to a Dirac semimetal. When 1% in-plane expansion strain is applied and the SOC is neglected, there exists one band intersection along Y→Γ. When the SOC is taken into consideration, the gap is opened. Therefore, the 1% in-plane expansion strain drives Tl₂Ta₂O₇ into a strong topological insulator. In addition, the system is also expected to have strong correlation effect and superconductivity due to the possible flat band. This work can guide the study of topological phase transitions in three-dimensional materials and provide a good material platform for the design of low-dissipation electronic devices.

Keywords:

Authors and contacts

1.
Fujian Provincial Key Laboratory of Quantum Manipulation and New Energy Materials, College of Physics and Energy, Fujian Normal University, Fuzhou 350117, China
2.
Fujian Provincial Collaborative Innovation Center for Advanced High-Field Superconducting Materials and Engineering, Fuzhou 350117, China
3.
Academy of Carbon Neutrality of Fujian Normal University, Fuzhou 350007, China
4.
College of Chemistry and Materials Science, Fujian Normal University, Fuzhou 350007, China

Corresponding author: Chen Wei, chenwei@fjnu.edu.cn ; Zhang Wei, zhangw721@163.com

Funds: Project supported by the National Natural Science Foundation of China (Grant No. 11974076), the GH Fund A (Grant No. 202302019222), the Key Project of Natural Science Foundation of Fujian Province, China (Grant No. 2021J02012), and the Research Foundation of the Academy of Carbon Neutrality of Fujian Normal University, China (Grant No. TZH2022-05).

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References

[1]	Bernevig B A, Hughes T L, Zhang S C 2006 Science 314 1757 Google Scholar
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Cited By

图 1 (a) Tl₂Ta₂O₇的原胞; (b) 体结构第一布里渊区及(100)表面布里渊区示意图

Figure 1. (a) Primitive unit cell of Tl₂Ta₂O₇; (b) schematic of the bulk first Brillouin zone (BZ) and projected surface BZ for (100) surface

DownLoad: Full-Size Img PowerPoint

图 2 Tl₂Ta₂O₇的能带结构　(a) 未施加应变时, 不考虑SOC(黑色实线)和考虑SOC(红色虚线)时的能带结构; (b) Γ点费米能级附近能带的放大图. SOC相互作用下体系的轨道分辨能带图　(c) 未施加应变; (d) 应变为–1% (平面内压缩); (e) 应变为1% (平面内拉伸)

Figure 2. Band structures of Tl₂Ta₂O₇ system: (a) Non-SOC (black solid lines) and SOC (red dashed lines) band structures without strain; (b) the zoom-in band structure around Γ point near the Fermi level. SOC orbital-resolved band structure: (c) Without strain; (d) with strain of –1% (in-plane compression); (e) with strain of 1% (in-plane expansion).

DownLoad: Full-Size Img PowerPoint

图 3 考虑SOC时, 施加–1% (平面内压缩)应变的Tl₂Ta₂O₇ (100) 表面的拓扑性质　(a) 狄拉克点和拓扑表面态(右图为费米能级附近的放大图); (b) 狄拉克锥三维立体图

Figure 3. Topological properties of Tl₂Ta₂O₇ with SOC on (100) surface under –1% (in-plane compression) strain: (a) Dirac point and topological surface states (The right panel shows the enlarged image near the Fermi level); (b) three-dimensional display of the Dirac cone.

DownLoad: Full-Size Img PowerPoint

图 4 考虑SOC时, 施加1% (平面内拉伸)应变的Tl₂Ta₂O₇ (100)表面的拓扑性质　(a) g₃ = 0平面和(b) g₃ = π平面Wannier电荷中心(WCC)的演化, g_{1, 2, 3}是原胞的倒格子基矢. Wannier中心(黑线)与参考线(红线)在g₃ = 0平面上相交1次, 而在g₃ = π平面上相交0次. (c) 拓扑表面态及其费米能级附近的放大图

Figure 4. Topological properties of Tl₂Ta₂O₇ with SOC on (100) surface under 1% (in-plane expansion) strain. Evolution of the Wannier charge centers (WCC) in (a) g₃ = 0 plane and (b) g₃ = π plane, where g_{1, 2, 3} are reciprocal vectors of the primitive lattice. The WCC (black lines) cross the reference line (red line) once in the g₃ = 0 plane and zero times in the g₃ = π plane. (c) Topological surface states. The right panel shows the enlarged image near the Fermi level.

DownLoad: Full-Size Img PowerPoint

map

[1]	Bernevig B A, Hughes T L, Zhang S C 2006 Science 314 1757 Google Scholar
[2]	王航天, 赵海慧, 温良恭, 吴晓君, 聂天晓, 赵巍胜 2020 69 200704 Google Scholar Wang H T, Zhao H H, Wen L G, Wu X J, Nie T X, Zhao W S 2020 Acta Phys. Sin. 69 200704 Google Scholar
[3]	Tian W, Yu W, Shi J, Wang Y 2017 Materials 10 814 Google Scholar
[4]	Lü H, Wang Z, Cheng Q, Zhang W, Yu R 2021 Phys. Rev. B 103 L241115 Google Scholar
[5]	Hu J, Xu S Y, Ni N, Mao Z 2019 Annu. Rev. Mater. Res. 49 207 Google Scholar
[6]	Zhang W, Wu Q, Yazyev O V, Weng H, Guo Z, Cheng W D, Chai G L 2018 Phys. Rev. B 98 115411 Google Scholar
[7]	Chen Z, Hu Y, Zhu Z, Zhang W 2020 New J. Phys. 22 093055 Google Scholar
[8]	Yuan D, Hu Y, Yang Y, Zhang W 2021 Chin. Phys. Lett. 38 117301 Google Scholar
[9]	Ferreira P P, Manesco A L R, Dorini T T, et al. 2021 Phys. Rev. B 103 125134 Google Scholar
[10]	Cao W, Tang P, Xu Y, Wu J, Gu B L, Duan W 2017 Phys. Rev. B 96 115203 Google Scholar
[11]	Jitta R R, Gundeboina R, Veldurthi N K, Guje R, Muga V 2015 J. Chem. Technol. Biot. 90 1937 Google Scholar
[12]	Kim M, Park J, Kang M, Kim J Y, Lee S W 2020 ACS Cent. Sci. 6 880 Google Scholar
[13]	Yang B J, Kim Y B 2010 Phys. Rev. B 82 085111 Google Scholar
[14]	Wan X, Turner A M, Vishwanath A, Savrasov S Y 2011 Phys. Rev. B 83 205101 Google Scholar
[15]	Sakata M, Kagayama T, Shimizu K, Matsuhira K, Takagi S, Wakeshima M, Hinatsu Y 2011 Phys. Rev. B 83 041102(R Google Scholar
[16]	Hase I, Yanagisawa T 2020 Symmetry 12 1076 Google Scholar
[17]	Das M, Bhowal S, Sannigrahi J, et al. 2022 Phys. Rev. B 105 134421 Google Scholar
[18]	Hu Y, Yue C, Yuan D, et al. 2022 Sci. China Phys. Mech. Astron. 65 297211 Google Scholar
[19]	Zhang W, Luo K, Chen Z, Zhu Z, Yu R, Fang C, Weng H 2019 npj Comput. Mater. 5 105 Google Scholar
[20]	Hase I, Yanagisawa T, Kawashima K 2019 Nanomaterials 9 876 Google Scholar
[21]	Kresse G, Furthmüller J 1996 Comput. Mater. Sci. 6 15 Google Scholar
[22]	Kresse G, Furthmüller J 1996 Phys. Rev. B 54 11169 Google Scholar
[23]	Blöchl P E 1994 Phys. Rev. B 50 17953 Google Scholar
[24]	Kresse G, Joubert D 1999 Phys. Rev. B 59 1758 Google Scholar
[25]	Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865 Google Scholar
[26]	Marzari N, Vanderbilt D 1997 Phys. Rev. B 56 12847 Google Scholar
[27]	Souza I, Marzari N, Vanderbilt D 2001 Phys. Rev. B 65 035109 Google Scholar
[28]	Wu Q, Zhang S, Song H F, Troyer M, Soluyanov A A 2018 Comput. Phys. Commun. 224 405 Google Scholar
[29]	杜永平, 刘慧美, 万贤纲 2015 64 187201 Google Scholar Du Y P, Liu H M, Wan X G 2015 Acta Phys. Sin. 64 187201 Google Scholar
[30]	Sheng X L, Wang Z, Yu R, Weng H, Fang Z, Dai X 2014 Phys. Rev. B 90 245308 Google Scholar
[31]	Wang Z, Weng H, Wu Q, et al. 2013 Phys. Rev. B 88 125427 Google Scholar
[32]	Cvetkovic V, Vafek O 2013 Phys. Rev. B 88 134510 Google Scholar
[33]	Yakovkin I N, Petrova N V 2021 Phys. Lett. A 403 127398 Google Scholar
[34]	Liu M Y, Gong L, He Y, Cao C 2021 Phys. Rev. B 103 075421 Google Scholar
[35]	Yalameha S, Nourbakhsh Z, Vaez A 2018 J. Magn. Magn. Mater. 468 279 Google Scholar
[36]	Zhang Q, Cheng Y, Schwingenschlögl U 2013 Phys. Rev. B 88 155317 Google Scholar
[37]	Yu R, Qi X, Bernevig A, Fang Z, Dai X 2011 Phys. Rev. B 84 075119 Google Scholar
[38]	Grusdt F, Abanin D, Demler E 2014 Phys. Rev. A 89 043621 Google Scholar
[39]	Qi X L, Zhang S C 2010 Phys. Today 63 33 Google Scholar

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Topological phase transitions in Tl₂Ta₂O₇ under strain regulation