Evolution of nontrivial Fermi surface features in the band structures of the homologous members Pb5Bi6Se14 and Pb5Bi12Se23

Koumoulis, D.; Fang, L.; Chung, D. Y.; Kanatzidis, M. G.; Bouchard, L. -S.

doi:10.1103/PhysRevB.101.115309

Title: Evolution of nontrivial Fermi surface features in the band structures of the homologous members ${Pb}_{5} {Bi}_{6} {Se}_{14}$ and ${Pb}_{5} {Bi}_{12} {Se}_{23}$

Journal Article · Mon Mar 30 00:00:00 EDT 2020 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.101.115309· OSTI ID:1616697

Koumoulis, D. ^[1]; Fang, L. ^[2]; Chung, D. Y. ^[3]; Kanatzidis, M. G. ^[4]; Bouchard, L. -S. ^[1]

Univ. of California, Los Angeles, CA (United States)
Northwestern Univ., Evanston, IL (United States)
Argonne National Lab. (ANL), Argonne, IL (United States)
Northwestern Univ., Evanston, IL (United States); Argonne National Lab. (ANL), Argonne, IL (United States)

High-quality single crystals of (PbSe)₅(Bi₂Se₃)_3m were grown and analyzed by nuclear magnetic resonance (NMR) spectroscopy. We report on ⁷⁷Se and ²⁰⁷Pb NMR shifts and nuclear spin-lattice relaxation measurements in the naturally formed heterostructure homology (PbSe)₅(Bi₂Se₃)_3m with m = 1 (Pb₅Bi₆Se₁₄) and m = 2 (Pb₅Bi₁₂Se₂₃). A distinct site-specific contribution has been detected for both nuclei as a function of temperature, which reveals an electronic changeover from a semiconducting (Pb₅Bi₆Se₁₄) to a semimetalliclike (Pb₅Bi₁₂Se₂₃) system with nontrivial band structure features near the Fermi level. The temperature dependences of the relaxation rates are dominated by significant changes in the topology of energy dispersions accompanied with band edges and crossings in the region of the Fermi surface. These results, which interrogate nuclear spin interactions from selected atomic sites, clearly expose the effects of the added Bi₂Se₃ layer on the crystal and electronic structure of (Pb₅Bi₁₂Se₂₃). These findings provide direct microscopic insight into the unconventional and dual nature of the electronic structure of these homologous thermoelectric and topologically nontrivial compounds.

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Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States)

Sponsoring Organization:: U.S. Department of Defense (DOD) - Defense Advanced Research Projects Agency (DARPA); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 1616697

Alternate ID(s):: OSTI ID: 1607616

Journal Information:: Physical Review B, Vol. 101, Issue 11; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 4 works

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References (52)

Direct Chemical Fine-Tuning of Electronic Properties in Sc ₂ Ir _{6− x} Pd _x B Koumoulis, Dimitrios; Scheifers, Jan P.; St. Touzani, Rachid ChemPhysChem, Vol. 17, Issue 19 https://doi.org/10.1002/cphc.201600512	journal	August 2016
Effects of Cd vacancies and unconventional spin dynamics in the Dirac semimetal Cd ₃ As ₂ Koumoulis, Dimitrios; Taylor, Robert E.; McCormick, Jeffrey The Journal of Chemical Physics, Vol. 147, Issue 8 https://doi.org/10.1063/1.4999467	journal	August 2017
NMR study of native defects in PbSe Koumoulis, D.; Taylor, R. E.; King, D. Physical Review B, Vol. 90, Issue 12 https://doi.org/10.1103/PhysRevB.90.125201	journal	September 2014
77Se Low-Temperature NMR in the Bi2Se3 Single Crystalline Topological Insulator Antonenko, A. O.; Nefedov, D. Yu.; Charnaya, E. V. Applied Magnetic Resonance, Vol. 49, Issue 6 https://doi.org/10.1007/s00723-018-0986-1	journal	February 2018
Unusual 209Bi NMR quadrupole effects in topological insulator Bi2Se3 Guehne, Robin; Chlan, Vojtěch; Williams, Grant V. M. Journal of Magnetic Resonance, Vol. 302 https://doi.org/10.1016/j.jmr.2019.03.008	journal	May 2019
A Combined NMR and DFT Study of Narrow Gap Semiconductors: The Case of PbTe Taylor, Robert E.; Alkan, Fahri; Koumoulis, Dimitrios The Journal of Physical Chemistry C, Vol. 117, Issue 17 https://doi.org/10.1021/jp3101877	journal	April 2013
Hyperfine coupling and spin polarization in the bulk of the topological insulator ${Bi}_{2} {Se}_{3}$ Mukhopadhyay, S.; Krämer, S.; Mayaffre, H. Physical Review B, Vol. 91, Issue 8 https://doi.org/10.1103/PhysRevB.91.081105	journal	February 2015
Dirac fermions and superconductivity in the homologous structures $({Ag}_{x} {Pb}_{1 - x} Se)_{5} ({Bi}_{2} {Se}_{3})_{3 m}$ ( $m = 1, 2$ ) Fang, L.; Stoumpos, C. C.; Jia, Y. Physical Review B, Vol. 90, Issue 2 https://doi.org/10.1103/PhysRevB.90.020504	journal	July 2014
⁷⁷ Se and ⁶³ Cu NMR studies of the electronic correlations in Cu _x TiSe ₂ ( x = 0.05, 0.07) Lumata, L. L.; Choi, K. Y.; Brooks, J. S. Journal of Physics: Condensed Matter, Vol. 22, Issue 29 https://doi.org/10.1088/0953-8984/22/29/295601	journal	June 2010
Pseudogap opening in single-crystal ${YMn}_{4} {Al}_{8}$ investigated through ${}^{55}{Mn}$ and ${}^{27}{Al}$ NMR measurements Kang, Kihyeok; Lee, Moohee; Sung, N. H. Physical Review B, Vol. 98, Issue 22 https://doi.org/10.1103/PhysRevB.98.224412	journal	December 2018
$β$ -detected NMR of ${}^{8}{Li}^{+}$ in Bi, Sb, and the topological insulator ${Bi}_{0.9} {Sb}_{0.1}$ MacFarlane, W. A.; Tschense, C. B. L.; Buck, T. Physical Review B, Vol. 90, Issue 21 https://doi.org/10.1103/PhysRevB.90.214422	journal	December 2014
${}^{77}{Se}$ nuclear magnetic resonance of topological insulator ${Bi}_{2} {Se}_{3}$ Georgieva, Nataliya M.; Rybicki, Damian; Guehne, Robin Physical Review B, Vol. 93, Issue 19 https://doi.org/10.1103/PhysRevB.93.195120	journal	May 2016
Structural Evolution and Phase Homologies for “Design” and Prediction of Solid-State Compounds Kanatzidis, Mercouri G. Accounts of Chemical Research, Vol. 38, Issue 4 https://doi.org/10.1021/ar040176w	journal	April 2005
Electronic inhomogeneity in $n$ - and $p$ -type PbTe detected by $^{125}$ Te NMR Levin, E. M.; Heremans, J. P.; Kanatzidis, M. G. Physical Review B, Vol. 88, Issue 11 https://doi.org/10.1103/PhysRevB.88.115211	journal	September 2013
Selenium Becomes Metallic in Ru−Se Fuel Cell Catalysts: An EC-NMR and XPS Investigation Babu, Panakkattu K.; Lewera, Adam; Chung, Jong Ho Journal of the American Chemical Society, Vol. 129, Issue 49 https://doi.org/10.1021/ja077498q	journal	December 2007
Pseudogap in ${Fe}_{2} VGa :$ NMR evidence Lue, C. S.; Ross, Joseph H. Physical Review B, Vol. 63, Issue 5 https://doi.org/10.1103/PhysRevB.63.054420	journal	January 2001
Low lattice thermal conductivity in Pb ₅ Bi ₆ Se ₁₄ , Pb ₃ Bi ₂ S ₆ , and PbBi ₂ S ₄ : promising thermoelectric materials in the cannizzarite, lillianite, and galenobismuthite homologous series Ohta, Michihiro; Chung, Duck Young; Kunii, Masaru J. Mater. Chem. A, Vol. 2, Issue 47 https://doi.org/10.1039/C4TA05135A	journal	January 2014
Spin–Lattice Relaxation in Bismuth Chalcogenides Taylor, Robert E.; Leung, Belinda; Lake, Michael P. The Journal of Physical Chemistry C, Vol. 116, Issue 32 https://doi.org/10.1021/jp307051z	journal	August 2012
Nanoscale β-nuclear magnetic resonance depth imaging of topological insulators Koumoulis, Dimitrios; Morris, Gerald D.; He, Liang Proceedings of the National Academy of Sciences, Vol. 112, Issue 28 https://doi.org/10.1073/pnas.1502330112	journal	June 2015
Nuclear spin-lattice relaxation by optically bistable defects in ${CdF}_{2} : In$ Shroyer, M.; Warren, W. W.; Ryskin, A. I. Physical Review B, Vol. 65, Issue 16 https://doi.org/10.1103/PhysRevB.65.165202	journal	April 2002
Observation of the Meyer–Neldel rule in nanocrystalline PbSe thin films Kotkata, M. F.; Al-Kotb, M. S.; El-Houssieny, I. G. Physica Scripta, Vol. 89, Issue 11 https://doi.org/10.1088/0031-8949/89/11/115805	journal	October 2014
Nuclear magnetic relaxation and resonnance line shift in metals Korringa, J. Physica, Vol. 16, Issue 7-8 https://doi.org/10.1016/0031-8914(50)90105-4	journal	July 1950
NMR evidence for the partially gapped state in ${CeOs}_{2} {Al}_{10}$ Lue, C. S.; Yang, S. H.; Su, T. H. Physical Review B, Vol. 82, Issue 19 https://doi.org/10.1103/PhysRevB.82.195129	journal	November 2010
Spin-rotation symmetry breaking in the superconducting state of CuxBi2Se3 Matano, K.; Kriener, M.; Segawa, K. Nature Physics, Vol. 12, Issue 9 https://doi.org/10.1038/nphys3781	journal	May 2016
NMR probe of bulk electronic structures in $H^{+}$ beam irradiated Bi2Te3 topological insulator Park, Jun Kue; Lee, Chan Young; Kim, Chorong Current Applied Physics, Vol. 19, Issue 3 https://doi.org/10.1016/j.cap.2018.12.009	journal	March 2019
The role of point defects in PbS, PbSe and PbTe: a first principles study Li, Wun-Fan; Fang, Chang-Ming; Dijkstra, Marjolein Journal of Physics: Condensed Matter, Vol. 27, Issue 35 https://doi.org/10.1088/0953-8984/27/35/355801	journal	August 2015
NMR as a Probe of Band Inversion in Topologically Nontrivial Half-Heusler Compounds Nowak, Bogdan; Kaczorowski, Dariusz The Journal of Physical Chemistry C, Vol. 118, Issue 31 https://doi.org/10.1021/jp505320w	journal	July 2014
NMR Evidence for the Topologically Nontrivial Nature in a Family of Half-Heusler Compounds Zhang, Xiaoming; Hou, Zhipeng; Wang, Yue Scientific Reports, Vol. 6, Issue 1 https://doi.org/10.1038/srep23172	journal	March 2016
Site-Specific Contributions to the Band Inversion in a Topological Crystalline Insulator Koumoulis, Dimitrios; Chasapis, Thomas Christos; Leung, Belinda Advanced Electronic Materials, Vol. 1, Issue 8 https://doi.org/10.1002/aelm.201500117	journal	June 2015
¹²⁷ I and ²⁰⁷ Pb Solid-State NMR Spectroscopy and Nuclear Spin Relaxation in PbI ₂ : A Preliminary Study Taylor, R. E.; Beckmann, Peter A.; Bai, Shi The Journal of Physical Chemistry C, Vol. 118, Issue 17 https://doi.org/10.1021/jp5023423	journal	April 2014
Pb5Bi24Se41: A new member of the homologous series forming topological insulator heterostructures Segawa, Kouji; Taskin, A. A.; Ando, Yoichi Journal of Solid State Chemistry, Vol. 221 https://doi.org/10.1016/j.jssc.2014.09.034	journal	January 2015
NMR Probe of Metallic States in Nanoscale Topological Insulators Koumoulis, Dimitrios; Chasapis, Thomas C.; Taylor, Robert E. Physical Review Letters, Vol. 110, Issue 2 https://doi.org/10.1103/PhysRevLett.110.026602	journal	January 2013
Understanding Bulk Defects in Topological Insulators from Nuclear-Spin Interactions Koumoulis, Dimitrios; Leung, Belinda; Chasapis, Thomas C. Advanced Functional Materials, Vol. 24, Issue 11 https://doi.org/10.1002/adfm.201302673	journal	December 2013
Probing the bulk electronic states of Bi $_{2}$ Se $_{3}$ using nuclear magnetic resonance Young, Ben-Li; Lai, Zong-Yo; Xu, Zhijun Physical Review B, Vol. 86, Issue 7 https://doi.org/10.1103/PhysRevB.86.075137	journal	August 2012
27Al NMR Study of the Metal Cluster Compound Al50C120H180 Bono, D.; Hartig, J.; Huber, M. Journal of Cluster Science, Vol. 18, Issue 1 https://doi.org/10.1007/s10876-007-0111-3	journal	March 2007
${}^{119}S n$ spin-lattice relaxation in $α {-SnF}_{2}$ Neue, Guenther; Bai, Shi; Taylor, Robert E. Physical Review B, Vol. 79, Issue 21 https://doi.org/10.1103/PhysRevB.79.214302	journal	June 2009
Optoelectronic devices, plasmonics, and photonics with topological insulators Politano, Antonio; Viti, Leonardo; Vitiello, Miriam S. APL Materials, Vol. 5, Issue 3 https://doi.org/10.1063/1.4977782	journal	March 2017
Crystal Structure and Transport Properties of the Homologous Compounds (PbSe) ₅ (Bi ₂ Se ₃ ) _{3 m} ( m = 2, 3) Sassi, Selma; Candolfi, Christophe; Delaizir, Gaëlle Inorganic Chemistry, Vol. 57, Issue 1 https://doi.org/10.1021/acs.inorgchem.7b02656	journal	December 2017
NMR Study of Si:As and Si:P near the metal-insulator transition Hirsch, M. J.; Holcomb, D. F. Physical Review B, Vol. 33, Issue 4 https://doi.org/10.1103/PhysRevB.33.2520	journal	February 1986
Manipulation of Topological States and the Bulk Band Gap Using Natural Heterostructures of a Topological Insulator Nakayama, K.; Eto, K.; Tanaka, Y. Physical Review Letters, Vol. 109, Issue 23 https://doi.org/10.1103/PhysRevLett.109.236804	journal	December 2012
Stretched exponential relaxation arising from a continuous sum of exponential decays Johnston, D. C. Physical Review B, Vol. 74, Issue 18 https://doi.org/10.1103/PhysRevB.74.184430	journal	November 2006
Nuclear magnetic resonance Knight shifts in the presence of strong spin–orbit and crystal-field potentials Nisson, D. M.; Curro, N. J. New Journal of Physics, Vol. 18, Issue 7 https://doi.org/10.1088/1367-2630/18/7/073041	journal	July 2016
Band Structure and Laser Action in ${Pb}_{x} {Sn}_{1 - x} Te$ Dimmock, J. O.; Melngailis, I.; Strauss, A. J. Physical Review Letters, Vol. 16, Issue 26, p. 1193-1196 https://doi.org/10.1103/PhysRevLett.16.1193	journal	June 1966
NMR Signature of Evolution of Ductile-to-Brittle Transition in Bulk Metallic Glasses Yuan, C. C.; Xiang, J. F.; Xi, X. K. Physical Review Letters, Vol. 107, Issue 23 https://doi.org/10.1103/PhysRevLett.107.236403	journal	November 2011
Topological interface states in the natural heterostructure (PbSe) $_{5}$ ( ${Bi}_{2} {Se}_{3}$ ) $_{6}$ with ${Bi}_{Pb}$ defects Momida, Hiroyoshi; Bihlmayer, Gustav; Blügel, Stefan Physical Review B, Vol. 97, Issue 3 https://doi.org/10.1103/PhysRevB.97.035113	journal	January 2018
Nuclear magnetic resonance as a probe of electronic states of Bi $_{2}$ Se $_{3}$ Nisson, D. M.; Dioguardi, A. P.; Klavins, P. Physical Review B, Vol. 87, Issue 19 https://doi.org/10.1103/PhysRevB.87.195202	journal	May 2013
Two-band model interpretation of the p - to n -transition in ternary tetradymite topological insulators Chasapis, T. C.; Koumoulis, D.; Leung, B. APL Materials, Vol. 3, Issue 8 https://doi.org/10.1063/1.4922857	journal	August 2015
¹²⁵ Te NMR and Seebeck Effect in Bi ₂ Te ₃ Synthesized from Stoichiometric and Te-Rich Melts Levin, E. M.; Riedemann, T. M.; Howard, A. The Journal of Physical Chemistry C, Vol. 120, Issue 44 https://doi.org/10.1021/acs.jpcc.6b06973	journal	October 2016
Band inversion mechanism in topological insulators: A guideline for materials design Zhu, Zhiyong; Cheng, Yingchun; Schwingenschlögl, Udo Physical Review B, Vol. 85, Issue 23 https://doi.org/10.1103/PhysRevB.85.235401	journal	June 2012
NMR investigation of atomic and electronic structures of half-Heusler topologically nontrivial semimetals: NMR investigation of half-Heusler topologically nontrivial semimetals Shi, Chenglong; Xi, Xuekui; Hou, Zhipeng physica status solidi (b), Vol. 252, Issue 2 https://doi.org/10.1002/pssb.201451436	journal	September 2014
NMR evidence for the coexistence of double structure in $CaAlSi$ Lue, C. S.; Xie, B. X.; Fang, C. P. Physical Review B, Vol. 74, Issue 1 https://doi.org/10.1103/PhysRevB.74.014505	journal	July 2006
Thermoelectric Properties of Polycrystalline n-Type Pb5Bi6Se14 Sassi, S.; Candolfi, C.; Ohorodniichuk, V. Journal of Electronic Materials, Vol. 46, Issue 5 https://doi.org/10.1007/s11664-016-4976-5	journal	October 2016

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75 CONDENSED MATTER PHYSICS
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Title: Evolution of nontrivial Fermi surface features in the band structures of the homologous members Pb 5 Bi 6 Se 14 and Pb 5 Bi 12 Se 23

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Title: Evolution of nontrivial Fermi surface features in the band structures of the homologous members ${Pb}_{5} {Bi}_{6} {Se}_{14}$ and ${Pb}_{5} {Bi}_{12} {Se}_{23}$