Tunable double-Weyl Fermion semimetal state in the SrSi2 materials class

Singh, Bahadur; Chang, Guoqing; Chang, Tay-Rong; Huang, Shin-Ming; Su, Chenliang; Lin, Ming-Chieh; Lin, Hsin; Bansil, Arun

doi:10.1038/s41598-018-28644-y

Title: Tunable double-Weyl Fermion semimetal state in the SrSi₂ materials class

Journal Article · Thu Jul 12 00:00:00 EDT 2018 · Scientific Reports

DOI:https://doi.org/10.1038/s41598-018-28644-y· OSTI ID:1500006

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^[2]; Chang, Tay-Rong ^[3];

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^[6]; Lin, Hsin ^[2]; Bansil, Arun ^[7]

Shenzhen Univ. (China). SZU-NUS Collaborative Center and International Collaborative Lab. of 2D Materials for Optoelectronic Science & Technology. Engineering Technology Research Center for 2D Materials Information Functional Devices and Systems of Guangdong Province. College of Optoelectronic Engineering; National Univ. of Singapore (Singapore). Centre for Advanced 2D Materials. Graphene Research Centre
National Univ. of Singapore (Singapore). Centre for Advanced 2D Materials. Graphene Research Centre. Dept. of Physics; Academia Sinica, Taipei (Taiwan). Inst. of Physics
National Cheng Kung Univ., Tainan City (Taiwan). Dept. of Physics
National Sun Yat-sen Univ., Kaohsiung (Taiwan). Dept. of Physics
Shenzhen Univ. (China). SZU-NUS Collaborative Center and International Collaborative Lab. of 2D Materials for Optoelectronic Science & Technology. Engineering Technology Research Center for 2D Materials Information Functional Devices and Systems of Guangdong Province. College of Optoelectronic Engineering
Hanyang Univ., Seoul (Korea, Republic of). Multidisciplinary Computational Lab. Dept. of Electrical and Biomedical Engineering
Northeastern Univ., Boston, MA (United States). Dept. of Physics

We discuss first-principles topological electronic structure of noncentrosymmetric SrSi₂ materials class based on the hybrid exchange-correlation functional. Topological phase diagram of SrSi₂ is mapped out as a function of the lattice constant with focus on the semimetal order. A tunable double-Weyl Fermion state in Sr_1-xCa_xSi₂ and Sr_1-xBa_xSi₂ alloys is identified. Ca doping in SrSi₂ is shown to yield a double-Weyl semimetal with a large Fermi arc length, while Ba doping leads to a transition from the topological semimetal to a gapped insulator state. Our study indicates that SrSi₂ materials family could provide an interesting platform for accessing the unique topological properties of Weyl semimetals.

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Research Organization:: Northeastern Univ., Boston, MA (United States); Shenzhen Univ. (China); National Univ. of Singapore (Singapore); Hanyang Univ., Seoul (Korea, Republic of); National Cheng Kung Univ., Tainan City (Taiwan); National Sun Yat-sen Univ., Kaohsiung (Taiwan)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); Shenzhen Peacock Plan (China); Science and Technology Planning Project of Guangdong Province (China); Educational Commission of Guangdong Province (China); Singapore National Research Foundation (NRF); National Research Foundation of Korea (NRF); Ministry of Science and Technology (MOST) (Taiwan)

Grant/Contract Number:: FG02-07ER46352; AC02-05CH11231; 827-000113; KQTD2016053112042971; 2016B050501005; 2016KSTCX126; NRF-NRFF2013-03; 201500000002559; 107-2636-M-006 -004; 105-2112-M-110-014-MY3

OSTI ID:: 1500006

Journal Information:: Scientific Reports, Vol. 8; ISSN 2045-2322

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 26 works

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References (76)

New type of Weyl semimetal with quadratic double Weyl fermions Huang, Shin-Ming; Xu, Su-Yang; Belopolski, Ilya Proceedings of the National Academy of Sciences, Vol. 113, Issue 5 https://doi.org/10.1073/pnas.1514581113	journal	January 2016
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Discovery of a Weyl Fermion Semimetal and Topological Fermi Arcs Xu, Su-Yang; Belopolski, Ilya; Alidoust, Nasser arXiv https://doi.org/10.48550/arxiv.1502.03807	text	January 2015
The structure of SrSI ₂ : a crystal of class O (432) Pringle, G. E. Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry, Vol. 28, Issue 8 https://doi.org/10.1107/S0567740872006053	journal	August 1972
Weyl semimetals, Fermi arcs and chiral anomalies Jia, Shuang; Xu, Su-Yang; Hasan, M. Zahid Nature Materials, Vol. 15, Issue 11 https://doi.org/10.1038/nmat4787	journal	October 2016
Weyl electrons kiss Balents, Leon Physics, Vol. 4 https://doi.org/10.1103/Physics.4.36	journal	May 2011
Correlated double-Weyl semimetals with Coulomb interactions: Possible applications to ${HgCr}_{2} {Se}_{4}$ and ${SrSi}_{2}$ Jian, Shao-Kai; Yao, Hong Physical Review B, Vol. 92, Issue 4 https://doi.org/10.1103/PhysRevB.92.045121	journal	July 2015
Hybrid functionals based on a screened Coulomb potential Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias The Journal of Chemical Physics, Vol. 118, Issue 18 https://doi.org/10.1063/1.1564060	journal	May 2003
Time-reversal invariant realization of the Weyl semimetal phase Halász, Gábor B.; Balents, Leon arXiv https://doi.org/10.48550/arxiv.1109.6137	text	January 2011
WannierTools: An open-source software package for novel topological materials Wu, QuanSheng; Zhang, ShengNan; Song, Hai-Feng arXiv https://doi.org/10.48550/arxiv.1703.07789	text	January 2017
Solid solutions M1−xSrxSi2 (M = Ca, Eu, Ba) and BaSi2−yGey with SrSi2-type structure Evers, Jürgen; Oehlinger, Gilbert; Weiss, Armin Journal of the Less Common Metals, Vol. 69, Issue 2 https://doi.org/10.1016/0022-5088(80)90299-4	journal	February 1980
Observation of Fermi arc surface states in a topological metal Xu, S. -Y.; Liu, C.; Kushwaha, S. K. Science, Vol. 347, Issue 6219 https://doi.org/10.1126/science.1256742	journal	December 2014
Signatures of a time-reversal symmetric Weyl semimetal with only four Weyl points Belopolski, Ilya; Yu, Peng; Sanchez, Daniel S. Nature Communications, Vol. 8, Issue 1 https://doi.org/10.1038/s41467-017-00938-1	journal	October 2017
Discovery of a Weyl fermion state with Fermi arcs in niobium arsenide Xu, Su-Yang; Alidoust, Nasser; Belopolski, Ilya Nature Physics, Vol. 11, Issue 9 https://doi.org/10.1038/nphys3437	journal	August 2015
TaIrTe4 a ternary Type-II Weyl semi-metal Koepernik, K.; Kasinathan, D.; Efremov, D. V. arXiv https://doi.org/10.48550/arxiv.1603.04323	text	January 2016
Topological Mott insulator in three-dimensional systems with quadratic band touching Herbut, Igor F.; Janssen, Lukas arXiv https://doi.org/10.48550/arxiv.1404.5721	text	January 2014
Colloquium : Topological band theory Bansil, A.; Lin, Hsin; Das, Tanmoy Reviews of Modern Physics, Vol. 88, Issue 2 https://doi.org/10.1103/RevModPhys.88.021004	journal	June 2016
A strongly robust type II Weyl fermion semimetal state in Ta ₃ S ₂ Chang, Guoqing; Xu, Su-Yang; Sanchez, Daniel S. Science Advances, Vol. 2, Issue 6 https://doi.org/10.1126/sciadv.1600295	journal	June 2016
Discovery of a new type of topological Weyl fermion semimetal state in MoxW1−xTe2 Belopolski, Ilya; Sanchez, Daniel S.; Ishida, Yukiaki Nature Communications, Vol. 7, Issue 1 https://doi.org/10.1038/ncomms13643	journal	December 2016
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
Weyl semimetal with broken time reversal and inversion symmetries Zyuzin, A. A.; Wu, Si; Burkov, A. A. Physical Review B, Vol. 85, Issue 16 https://doi.org/10.1103/PhysRevB.85.165110	journal	April 2012
Type-II Weyl Semimetals Soluyanov, Alexey A.; Gresch, Dominik; Wang, Zhijun arXiv https://doi.org/10.48550/arxiv.1507.01603	text	January 2015
Experimental observation of topological Fermi arcs in type-II Weyl semimetal MoTe2 Deng, Ke; Wan, Guoliang; Deng, Peng Nature Physics, Vol. 12, Issue 12 https://doi.org/10.1038/nphys3871	journal	September 2016
Chern Semimetal and the Quantized Anomalous Hall Effect in ${HgCr}_{2} {Se}_{4}$ Xu, Gang; Weng, Hongming; Wang, Zhijun Physical Review Letters, Vol. 107, Issue 18 https://doi.org/10.1103/PhysRevLett.107.186806	journal	October 2011
Maximally localized generalized Wannier functions for composite energy bands Marzari, Nicola; Vanderbilt, David Physical Review B, Vol. 56, Issue 20 https://doi.org/10.1103/PhysRevB.56.12847	journal	November 1997
Weyl Semimetal in a Topological Insulator Multilayer Burkov, A. A.; Balents, Leon arXiv https://doi.org/10.48550/arxiv.1105.5138	text	January 2011
Optimization of thermoelectric performance of SrSi2-based alloys via the modification in band structure and phonon-point-defect scattering Kuo, Yung-Kang; Ramachandran, Balakrishnan; Lue, Chin-Shan Frontiers in Chemistry, Vol. 2 https://doi.org/10.3389/fchem.2014.00106	journal	November 2014
Experimental discovery of a topological Weyl semimetal state in TaP Xu, Su-Yang; Belopolski, Ilya; Sanchez, Daniel S. Science Advances, Vol. 1, Issue 10 https://doi.org/10.1126/sciadv.1501092	journal	November 2015
The Compressibility of Media under Extreme Pressures Murnaghan, F. D. Proceedings of the National Academy of Sciences, Vol. 30, Issue 9 https://doi.org/10.1073/pnas.30.9.244	journal	September 1944
Topological response in Weyl semimetals and the chiral anomaly Zyuzin, A. A.; Burkov, A. A. Physical Review B, Vol. 86, Issue 11 https://doi.org/10.1103/PhysRevB.86.115133	journal	September 2012
Elektron und gravitation. I Weyl, von Hermann Surveys in High Energy Physics, Vol. 5, Issue 3 https://doi.org/10.1080/01422418608228774	journal	November 1986
Recent developments in transport phenomena in Weyl semimetals Hosur, Pavan; Qi, Xiaoliang arXiv https://doi.org/10.48550/arxiv.1309.4464	text	January 2013
Topological electronic structure and Weyl semimetal in the TlBiSe $_{2}$ class of semiconductors Singh, Bahadur; Sharma, Ashutosh; Lin, H. Physical Review B, Vol. 86, Issue 11 https://doi.org/10.1103/PhysRevB.86.115208	journal	September 2012
${TaIrTe}_{4}$ : A ternary type-II Weyl semimetal Koepernik, K.; Kasinathan, D.; Efremov, D. V. Physical Review B, Vol. 93, Issue 20 https://doi.org/10.1103/PhysRevB.93.201101	journal	May 2016
Quantum Hall effects in a Weyl semimetal: Possible application in pyrochlore iridates Yang, Kai-Yu; Lu, Yuan-Ming; Ran, Ying Physical Review B, Vol. 84, Issue 7 https://doi.org/10.1103/PhysRevB.84.075129	journal	August 2011
Recent developments in transport phenomena in Weyl semimetals Hosur, Pavan; Qi, Xiaoliang Comptes Rendus Physique, Vol. 14, Issue 9-10 https://doi.org/10.1016/j.crhy.2013.10.010	journal	November 2013
Chiral magnetic effect Fukushima, Kenji; Kharzeev, Dmitri E.; Warringa, Harmen J. Physical Review D, Vol. 78, Issue 7 https://doi.org/10.1103/PhysRevD.78.074033	journal	October 2008
Absence of neutrinos on a lattice Nielsen, H. B.; Ninomiya, M. Nuclear Physics B, Vol. 193, Issue 1 https://doi.org/10.1016/0550-3213(81)90524-1	journal	December 1981
WannierTools: An open-source software package for novel topological materials Wu, QuanSheng; Zhang, ShengNan; Song, Hai-Feng Elsevier https://doi.org/10.5167/uzh-159719	text	January 2018
Weyl semimetal with broken time reversal and inversion symmetries Zyuzin, A. A.; Wu, Si; Burkov, A. A. arXiv https://doi.org/10.48550/arxiv.1201.3624	text	January 2012
Electrical properties of polycrystalline SrSi2 Imai, Motoharu; Naka, Takashi; Furubayashi, Takao Applied Physics Letters, Vol. 86, Issue 3 https://doi.org/10.1063/1.1849423	journal	January 2005
Weyl semimetals from noncentrosymmetric topological insulators Liu, Jianpeng; Vanderbilt, David arXiv https://doi.org/10.48550/arxiv.1409.6399	text	January 2014
Fermions with cubic and quartic spectrum Heikkilä, T. T.; Volovik, G. E. JETP Letters, Vol. 92, Issue 10 https://doi.org/10.1134/S0021364010220091	journal	November 2010
Prediction of a Weyl semimetal in ${Hg}_{1 - x - y}$ ${Cd}_{x}$ ${Mn}_{y}$ Te Bulmash, Daniel; Liu, Chao-Xing; Qi, Xiao-Liang Physical Review B, Vol. 89, Issue 8 https://doi.org/10.1103/PhysRevB.89.081106	journal	February 2014
Type-II Weyl semimetals Soluyanov, Alexey A.; Gresch, Dominik; Wang, Zhijun Nature, Vol. 527, Issue 7579 https://doi.org/10.1038/nature15768	journal	November 2015
Absence of neutrinos on a lattice Nielsen, H. B.; Ninomiya, M. Nuclear Physics B, Vol. 185, Issue 1 https://doi.org/10.1016/0550-3213(81)90361-8	journal	July 1981
Elektron und Gravitation. I Weyl, Hermann Zeitschrift f�r Physik, Vol. 56, Issue 5-6 https://doi.org/10.1007/BF01339504	journal	May 1929
Thermoelectric properties of BaSi2, SrSi2, and LaSi Hashimoto, Kohsuke; Kurosaki, Ken; Imamura, Yasushi Journal of Applied Physics, Vol. 102, Issue 6 https://doi.org/10.1063/1.2778747	journal	September 2007
Discovery of Lorentz-violating type II Weyl fermions in LaAlGe Xu, Su-Yang; Alidoust, Nasser; Chang, Guoqing Science Advances, Vol. 3, Issue 6 https://doi.org/10.1126/sciadv.1603266	journal	June 2017
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
Magnetic and noncentrosymmetric Weyl fermion semimetals in the $R AlGe$ family of compounds ( $R = rare earth$ ) Chang, Guoqing; Singh, Bahadur; Xu, Su-Yang Physical Review B, Vol. 97, Issue 4 https://doi.org/10.1103/PhysRevB.97.041104	journal	January 2018
Topological Mott Insulator in Three-Dimensional Systems with Quadratic Band Touching Herbut, Igor F.; Janssen, Lukas Physical Review Letters, Vol. 113, Issue 10 https://doi.org/10.1103/PhysRevLett.113.106401	journal	September 2014
Weyl Semimetal in a Topological Insulator Multilayer Burkov, A. A.; Balents, Leon Physical Review Letters, Vol. 107, Issue 12 https://doi.org/10.1103/PhysRevLett.107.127205	journal	September 2011
Discovery of a Weyl fermion semimetal and topological Fermi arcs Xu, S. -Y.; Belopolski, I.; Alidoust, N. Science, Vol. 349, Issue 6248 https://doi.org/10.1126/science.aaa9297	journal	July 2015
Inhomogeneous Electron Gas Hohenberg, P.; Kohn, W. Physical Review, Vol. 136, Issue 3B, p. B864-B871 https://doi.org/10.1103/PhysRev.136.B864	journal	November 1964
Prediction of an arc-tunable Weyl Fermion metallic state in MoxW1−xTe2 Chang, Tay-Rong; Xu, Su-Yang; Chang, Guoqing Nature Communications, Vol. 7, Issue 1 https://doi.org/10.1038/ncomms10639	journal	February 2016
Weyl semimetals from noncentrosymmetric topological insulators Liu, Jianpeng; Vanderbilt, David Physical Review B, Vol. 90, Issue 15 https://doi.org/10.1103/PhysRevB.90.155316	journal	October 2014
Absence of neutrinos on a lattice: Proof by homotopy theory Nielsen, H. B.; Ninomiya, M. Nuclear Physics B, Vol. 195, Issue 3, p. 541-542 https://doi.org/10.1016/0550-3213(82)90011-6	journal	February 1982
Magneto-optical conductivity of Weyl semimetals Ashby, Phillip E. C.; Carbotte, J. P. arXiv https://doi.org/10.48550/arxiv.1305.0275	text	January 2013
Weyl Node and Spin Texture in Trigonal Tellurium and Selenium Hirayama, Motoaki; Okugawa, Ryo; Ishibashi, Shoji Physical Review Letters, Vol. 114, Issue 20 https://doi.org/10.1103/PhysRevLett.114.206401	journal	May 2015
Phase transition between the quantum spin Hall and insulator phases in 3D: emergence of a topological gapless phase Murakami, Shuichi New Journal of Physics, Vol. 10, Issue 2 https://doi.org/10.1088/1367-2630/10/2/029802	journal	February 2008
The Adler-Bell-Jackiw anomaly and Weyl fermions in a crystal Nielsen, H. B.; Ninomiya, Masao Physics Letters B, Vol. 130, Issue 6 https://doi.org/10.1016/0370-2693(83)91529-0	journal	November 1983
Magneto-optical conductivity of Weyl semimetals Ashby, Phillip E. C.; Carbotte, J. P. Physical Review B, Vol. 87, Issue 24 https://doi.org/10.1103/PhysRevB.87.245131	journal	June 2013
Prediction of Weyl semimetal in orthorhombic ${MoTe}_{2}$ Sun, Yan; Wu, Shu-Chun; Ali, Mazhar N. Physical Review B, Vol. 92, Issue 16 https://doi.org/10.1103/PhysRevB.92.161107	journal	October 2015
WannierTools: An open-source software package for novel topological materials Wu, QuanSheng; Zhang, ShengNan; Song, Hai-Feng Computer Physics Communications, Vol. 224 https://doi.org/10.1016/j.cpc.2017.09.033	journal	March 2018
Reducing Dzyaloshinskii-Moriya interaction and field-free spin-orbit torque switching in synthetic antiferromagnets Chen, Ruyi; Cui, Qirui; Liao, Liyang Nature Communications, Vol. 12, Issue 1 https://doi.org/10.1038/s41467-021-23414-3	journal	May 2021
Time-reversal-invariant topological superconductivity in doped Weyl semimetals Hosur, Pavan; Dai, Xi; Fang, Zhong Physical Review B, Vol. 90, Issue 4 https://doi.org/10.1103/PhysRevB.90.045130	journal	July 2014
Multi-Weyl Topological Semimetals Stabilized by Point Group Symmetry Fang, Chen; Gilbert, Matthew J.; Dai, Xi Physical Review Letters, Vol. 108, Issue 26 https://doi.org/10.1103/PhysRevLett.108.266802	journal	June 2012
Experimental realization of type-II Weyl state in non-centrosymmetric TaIrTe$_4$ Haubold, E.; Koepernik, K.; Efremov, D. arXiv https://doi.org/10.48550/arxiv.1609.09549	text	January 2016
Chemical pressure effect on thermoelectric properties of Ca and Ba substituted SrSi ₂ alloys Lue, C. S.; Wong, S. F.; Huang, J. Y. Journal of Applied Physics, Vol. 113, Issue 1 https://doi.org/10.1063/1.4772973	journal	January 2013
Phase transition between the quantum spin Hall and insulator phases in 3D: emergence of a topological gapless phase New Journal of Physics, Vol. 9, Issue 9 https://doi.org/10.1088/1367-2630/9/9/356	journal	September 2007
Experimental realization of type-II Weyl state in noncentrosymmetric ${TaIrTe}_{4}$ Haubold, E.; Koepernik, K.; Efremov, D. Physical Review B, Vol. 95, Issue 24 https://doi.org/10.1103/PhysRevB.95.241108	journal	June 2017
Time-reversal invariant realization of the Weyl semimetal phase Halász, Gábor B.; Balents, Leon Physical Review B, Vol. 85, Issue 3 https://doi.org/10.1103/PhysRevB.85.035103	journal	January 2012
Time-reversal invariant topological superconductivity in doped Weyl semimetals Hosur, Pavan; Dai, Xi; Fang, Zhong arXiv https://doi.org/10.48550/arxiv.1405.4299	text	January 2014
Topological semimetal and Fermi-arc surface states in the electronic structure of pyrochlore iridates Wan, Xiangang; Turner, Ari M.; Vishwanath, Ashvin Physical Review B, Vol. 83, Issue 20 https://doi.org/10.1103/PhysRevB.83.205101	journal	May 2011
A Weyl Fermion semimetal with surface Fermi arcs in the transition metal monopnictide TaAs class Huang, Shin-Ming; Xu, Su-Yang; Belopolski, Ilya Nature Communications, Vol. 6, Issue 1 https://doi.org/10.1038/ncomms8373	journal	June 2015

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