Mapping the unoccupied state dispersions in Ta2NiSe5 with resonant inelastic x-ray scattering

Monney, C.; Herzog, M.; Pulkkinen, A.; Huang, Y.; Pelliciari, J.; Olalde-Velasco, P.; Katayama, N.; Nohara, M.; Takagi, H.; Schmitt, T.; Mizokawa, T.

doi:10.1103/physrevb.102.085148

Title: Mapping the unoccupied state dispersions in Ta₂NiSe₅ with resonant inelastic x-ray scattering

Journal Article · Tue Aug 25 00:00:00 EDT 2020 · Physical Review B

DOI:https://doi.org/10.1103/physrevb.102.085148· OSTI ID:1827150

^[1];

^[2]; Pulkkinen, A. ^[3]; Huang, Y. ^[4]; Pelliciari, J. ^[5];

^[6]; Katayama, N. ^[7]; Nohara, M. ^[8]; Takagi, H. ^[9]; Schmitt, T. ^[10]; Mizokawa, T. ^[11]

Universite de Fribourg (Switzerland)
Universität Potsdam (Germany)
Universite de Fribourg (Switzerland); LUT University, Lappeenranta (Finland)
Paul Scherrer Inst. (PSI), Villigen (Switzerland). Swiss Light Source; Chinese Academy of Sciences (CAS), Beijing (China)
Paul Scherrer Inst. (PSI), Villigen (Switzerland). Swiss Light Source; Brookhaven National Lab. (BNL), Upton, NY (United States)
Paul Scherrer Inst. (PSI), Villigen (Switzerland). Swiss Light Source; Science and Technology Facilities Council (STFC), Oxford (United Kingdom). Diamond Light Source, Ltd.
Nagoya Univ. (Japan)
Okayama Univ. (Japan)
Max Planck Institute for Solid State Research, Stuttgart (Germany); Univ. of Tokyo (Japan)
Paul Scherrer Inst. (PSI), Villigen (Switzerland). Swiss Light Source
Waseda Univ., Shinjuku (Japan)

The transition metal chalcogenide Ta₂NiSe₅ undergoes a second-order phase transition at T_c = 328 K involving a small lattice distortion. Below T_c, a band gap at the center of its Brillouin zone increases up to about 0.35 eV. In this work, we study the electronic structure of Ta₂NiSe₅ in its low-temperature semiconducting phase, using resonant inelastic x-ray scattering (RIXS) at the Ni L₃-edge. In addition to a weak fluorescence response, we observe a collection of intense Raman-like peaks that we attribute to electron-hole excitations. Using density functional theory calculations of its electronic band structure, we identify the main Raman-like peaks as interband transitions between valence and conduction bands. Further, by performing angle-dependent RIXS measurements, we uncover the dispersion of these electron-hole excitations that allows us to extract the low-energy boundary of the electron-hole continuum. From the dispersion of the valence band measured by angle-resolved photoemission spectroscopy, we derive the effective mass of the lowest unoccupied conduction band.

View Accepted Manuscript (DOE)

Cite

Export

Save

Research Organization:: Brookhaven National Lab. (BNL), Upton, NY (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); Swiss National Science Foundation (SNSF); European Research Council (ERC)

Grant/Contract Number:: SC0012704; P00P2_170597; CRSII2_141962; CRSII2_160765; FP7/2007−2013; 290605

OSTI ID:: 1827150

Report Number(s):: BNL-222116-2021-JAAM; TRN: US2216036

Journal Information:: Physical Review B, Vol. 102, Issue 8; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

References (50)

Coherent order parameter oscillations in the ground state of the excitonic insulator Ta ₂ NiSe ₅ Werdehausen, Daniel; Takayama, Tomohiro; Höppner, Marc Science Advances, Vol. 4, Issue 3 https://doi.org/10.1126/sciadv.aap8652	journal	March 2018
Paramagnon dispersion in $β$ -FeSe observed by Fe $L$ -edge resonant inelastic x-ray scattering Rahn, M. C.; Kummer, K.; Brookes, N. B. Physical Review B, Vol. 99, Issue 1 https://doi.org/10.1103/PhysRevB.99.014505	journal	January 2019
Correlation of the superconducting critical temperature with spin and orbital excitations in $({Ca}_{x} {La}_{1 - x}) ({Ba}_{1.75 - x} La$ $_{0.25 + x}) {Cu}_{3} O_{y}$ as measured by resonant inelastic x-ray scattering Ellis, David Shai; Huang, Yao-Bo; Olalde-Velasco, Paul Physical Review B, Vol. 92, Issue 10 https://doi.org/10.1103/PhysRevB.92.104507	journal	September 2015
Excitonic Insulator State in ${Ta}_{2} {NiSe}_{5}$ Probed by Photoemission Spectroscopy Wakisaka, Y.; Sudayama, T.; Takubo, K. Physical Review Letters, Vol. 103, Issue 2 https://doi.org/10.1103/PhysRevLett.103.026402	journal	July 2009
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
Spin–orbital separation in the quasi-one-dimensional Mott insulator Sr2CuO3 Schlappa, J.; Wohlfeld, K.; Zhou, K. J. Nature, Vol. 485, Issue 7396 https://doi.org/10.1038/nature10974	journal	April 2012
Persistent high-energy spin excitations in iron-pnictide superconductors Zhou, Ke-Jin; Huang, Yao-Bo; Monney, Claude Nature Communications, Vol. 4, Issue 1 https://doi.org/10.1038/ncomms2428	journal	February 2013
Band structure information and resonant inelastic soft X-ray scattering in broad band solids Eisebitt, S.; Eberhardt, W. Journal of Electron Spectroscopy and Related Phenomena, Vol. 110-111 https://doi.org/10.1016/S0368-2048(00)00172-9	journal	October 2000
Strong Coupling Nature of the Excitonic Insulator State in ${Ta}_{2} {NiSe}_{5}$ Sugimoto, Koudai; Nishimoto, Satoshi; Kaneko, Tatsuya Physical Review Letters, Vol. 120, Issue 24 https://doi.org/10.1103/PhysRevLett.120.247602	journal	June 2018
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
Intralayer doping effects on the high-energy magnetic correlations in NaFeAs Pelliciari, Jonathan; Huang, Yaobo; Das, Tanmoy Physical Review B, Vol. 93, Issue 13 https://doi.org/10.1103/PhysRevB.93.134515	journal	April 2016
VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data Momma, Koichi; Izumi, Fujio Journal of Applied Crystallography, Vol. 44, Issue 6 https://doi.org/10.1107/S0021889811038970	journal	October 2011
Probing competing and intertwined orders with resonant inelastic x-ray scattering in the hole-doped cuprates Benjamin, David; Klich, Israel; Demler, Eugene Physical Review B, Vol. 92, Issue 3 https://doi.org/10.1103/PhysRevB.92.035151	journal	July 2015
Photo-induced semimetallic states realised in electron–hole coupled insulators Okazaki, Kozo; Ogawa, Yu; Suzuki, Takeshi Nature Communications, Vol. 9, Issue 1 https://doi.org/10.1038/s41467-018-06801-1	journal	October 2018
Orbital Control of Effective Dimensionality: From Spin-Orbital Fractionalization to Confinement in the Anisotropic Ladder System ${CaCu}_{2} O_{3}$ Bisogni, Valentina; Wohlfeld, Krzysztof; Nishimoto, Satoshi Physical Review Letters, Vol. 114, Issue 9 https://doi.org/10.1103/PhysRevLett.114.096402	journal	March 2015
Structure and physical properties of the new layered ternary chalcogenides tantalum nickel sulfide (Ta2NiS5) and tantalum nickel selenide (Ta2NiSe5) Sunshine, Steven A.; Ibers, James A. Inorganic Chemistry, Vol. 24, Issue 22 https://doi.org/10.1021/ic00216a027	journal	October 1985
Ab initiomolecular dynamics for liquid metals Kresse, G.; Hafner, J. Physical Review B, Vol. 47, Issue 1, p. 558-561 https://doi.org/10.1103/PhysRevB.47.558	journal	January 1993
Nature of Symmetry Breaking at the Excitonic Insulator Transition: ${Ta}_{2} {NiSe}_{5}$ Mazza, Giacomo; Rösner, Malte; Windgätter, Lukas Physical Review Letters, Vol. 124, Issue 19 https://doi.org/10.1103/PhysRevLett.124.197601	journal	May 2020
$LDA + DMFT$ approach to resonant inelastic x-ray scattering in correlated materials Hariki, Atsushi; Winder, Mathias; Uozumi, Takayuki Physical Review B, Vol. 101, Issue 11 https://doi.org/10.1103/PhysRevB.101.115130	journal	March 2020
Zero-gap semiconductor to excitonic insulator transition in Ta2NiSe5 Lu, Y. F.; Kono, H.; Larkin, T. I. Nature Communications, Vol. 8, Issue 1 https://doi.org/10.1038/ncomms14408	journal	February 2017
Probing the energy gap of high-temperature cuprate superconductors by resonant inelastic x-ray scattering Suzuki, Hakuto; Minola, Matteo; Lu, Yi npj Quantum Materials, Vol. 3, Issue 1 https://doi.org/10.1038/s41535-018-0139-7	journal	December 2018
Strongly Constrained and Appropriately Normed Semilocal Density Functional Sun, Jianwei; Ruzsinszky, Adrienn; Perdew, John P. Physical Review Letters, Vol. 115, Issue 3 https://doi.org/10.1103/PhysRevLett.115.036402	journal	July 2015
Excitonic Bose-Einstein condensation in ${Ta}_{2} {NiSe}_{5}$ above room temperature Seki, K.; Wakisaka, Y.; Kaneko, T. Physical Review B, Vol. 90, Issue 15 https://doi.org/10.1103/PhysRevB.90.155116	journal	October 2014
Orthorhombic-to-monoclinic phase transition of Ta $_{2}$ NiSe $_{5}$ induced by the Bose-Einstein condensation of excitons Kaneko, T.; Toriyama, T.; Konishi, T. Physical Review B, Vol. 87, Issue 3 https://doi.org/10.1103/PhysRevB.87.035121	journal	January 2013
Orthorhombic-to-monoclinic transition in ${Ta}_{2} {NiSe}_{5}$ due to a zone-center optical phonon instability Subedi, Alaska Physical Review Materials, Vol. 4, Issue 8 https://doi.org/10.1103/PhysRevMaterials.4.083601	journal	August 2020
Superconducting pairing in resonant inelastic x-ray scattering Shi, Yifei; Benjamin, David; Demler, Eugene Physical Review B, Vol. 94, Issue 9 https://doi.org/10.1103/PhysRevB.94.094516	journal	September 2016
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
Physical and structural properties of the new layered compounds Ta2NiS5 and Ta2NiSe5 Di Salvo, F. J.; Chen, C. H.; Fleming, R. M. Journal of the Less Common Metals, Vol. 116, Issue 1 https://doi.org/10.1016/0022-5088(86)90216-X	journal	February 1986
Order, Criticality, and Excitations in the Extended Falicov-Kimball Model Ejima, S.; Kaneko, T.; Ohta, Y. Physical Review Letters, Vol. 112, Issue 2 https://doi.org/10.1103/PhysRevLett.112.026401	journal	January 2014
Mapping of Electron-Hole Excitations in the Charge-Density-Wave System $1 T − {TiSe}_{2}$ Using Resonant Inelastic X-Ray Scattering Monney, C.; Zhou, K. J.; Cercellier, H. Physical Review Letters, Vol. 109, Issue 4 https://doi.org/10.1103/PhysRevLett.109.047401	journal	July 2012
SAXES, a high resolution spectrometer for resonant x-ray emission in the 400–1600eV energy range Ghiringhelli, G.; Piazzalunga, A.; Dallera, C. Review of Scientific Instruments, Vol. 77, Issue 11 https://doi.org/10.1063/1.2372731	journal	November 2006
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
Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium Kresse, G.; Hafner, J. Physical Review B, Vol. 49, Issue 20, p. 14251-14269 https://doi.org/10.1103/PhysRevB.49.14251	journal	May 1994
Anisotropic softening of magnetic excitations along the nodal direction in superconducting cuprates Guarise, M.; Piazza, B. Dalla; Berger, H. Nature Communications, Vol. 5, Issue 1 https://doi.org/10.1038/ncomms6760	journal	December 2014
Electrical Tuning of the Excitonic Insulator Ground State of ${Ta}_{2} {NiSe}_{5}$ Fukutani, Keisuke; Stania, Roland; Jung, Jiwon Physical Review Letters, Vol. 123, Issue 20 https://doi.org/10.1103/PhysRevLett.123.206401	journal	November 2019
Inhibition of the photoinduced structural phase transition in the excitonic insulator ${Ta}_{2} {NiSe}_{5}$ Mor, Selene; Herzog, Marc; Noack, Johannes Physical Review B, Vol. 97, Issue 11 https://doi.org/10.1103/PhysRevB.97.115154	journal	March 2018
Band hybridization at the semimetal-semiconductor transition of ${Ta}_{2} {NiSe}_{5}$ enabled by mirror-symmetry breaking Watson, Matthew D.; Marković, Igor; Morales, Edgar Abarca Physical Review Research, Vol. 2, Issue 1 https://doi.org/10.1103/PhysRevResearch.2.013236	journal	March 2020
High-resolution soft X-ray beamline ADRESS at the Swiss Light Source for resonant inelastic X-ray scattering and angle-resolved photoelectron spectroscopies Strocov, V. N.; Schmitt, T.; Flechsig, U. Journal of Synchrotron Radiation, Vol. 17, Issue 5 https://doi.org/10.1107/S0909049510019862	journal	July 2010
Local and collective magnetism of ${EuFe}_{2} {As}_{2}$ Pelliciari, Jonathan; Ishii, Kenji; Dantz, Marcus Physical Review B, Vol. 95, Issue 11 https://doi.org/10.1103/PhysRevB.95.115152	journal	March 2017
Resonant inelastic x-ray scattering study of entangled spin-orbital excitations in superconducting PrFeAsO 0.7 Nomura, T.; Harada, Y.; Niwa, H. Physical Review B, Vol. 94, Issue 3 https://doi.org/10.1103/PhysRevB.94.035134	journal	July 2016
Giant exciton Fano resonance in quasi-one-dimensional ${Ta}_{2} {NiSe}_{5}$ Larkin, T. I.; Yaresko, A. N.; Pröpper, D. Physical Review B, Vol. 95, Issue 19 https://doi.org/10.1103/PhysRevB.95.195144	journal	May 2017
Ultrafast Electronic Band Gap Control in an Excitonic Insulator Mor, Selene; Herzog, Marc; Golež, Denis Physical Review Letters, Vol. 119, Issue 8 https://doi.org/10.1103/PhysRevLett.119.086401	journal	August 2017
Reciprocity between local moments and collective magnetic excitations in the phase diagram of BaFe2(As1−xPx)2 Pelliciari, Jonathan; Ishii, Kenji; Huang, Yaobo Communications Physics, Vol. 2, Issue 1 https://doi.org/10.1038/s42005-019-0236-3	journal	November 2019
Photoemission Spectroscopy of Ta2NiSe5 Wakisaka, Y.; Sudayama, T.; Takubo, K. Journal of Superconductivity and Novel Magnetism, Vol. 25, Issue 5 https://doi.org/10.1007/s10948-012-1526-0	journal	April 2012
Presence of magnetic excitations in SmFeAsO Pelliciari, Jonathan; Dantz, Marcus; Huang, Yaobo Applied Physics Letters, Vol. 109, Issue 12 https://doi.org/10.1063/1.4962966	journal	September 2016
Resonant inelastic x-ray scattering study of the spin and charge excitations in the overdoped superconductor ${La}_{1.77} {Sr}_{0.23} {CuO}_{4}$ Monney, C.; Schmitt, T.; Matt, C. E. Physical Review B, Vol. 93, Issue 7 https://doi.org/10.1103/PhysRevB.93.075103	journal	February 2016
Temperature-dependent excitonic superfluid plasma frequency evolution in an excitonic insulator, Ta2NiSe5 Seo, Yu-Seong; Eom, Man Jin; Kim, Jun Sung Scientific Reports, Vol. 8, Issue 1 https://doi.org/10.1038/s41598-018-30430-9	journal	August 2018
Photo-excited dynamics in the excitonic insulator Ta ₂ NiSe ₅ Werdehausen, Daniel; Takayama, Tomohiro; Albrecht, Gelon Journal of Physics: Condensed Matter, Vol. 30, Issue 30 https://doi.org/10.1088/1361-648X/aacd76	journal	July 2018
Evidence for core-hole-mediated inelastic x-ray scattering from metallic ${Fe}_{1.087} Te$ Hancock, J. N.; Viennois, R.; van der Marel, D. Physical Review B, Vol. 82, Issue 2 https://doi.org/10.1103/PhysRevB.82.020513	journal	July 2010
Antiferroelectric distortion with anomalous phonon softening in the excitonic insulator ${Ta}_{2} {NiSe}_{5}$ Nakano, Akitoshi; Hasegawa, Takumi; Tamura, Shinya Physical Review B, Vol. 98, Issue 4 https://doi.org/10.1103/PhysRevB.98.045139	journal	July 2018

Similar Records

Evolution of the electronic structure in Ta₂NiSe₅ across the structural transition revealed by resonant inelastic x-ray scattering

Journal Article · Fri Jun 25 00:00:00 EDT 2021 · Physical Review B · OSTI ID:1827150

Lu, Haiyu; Rossi, Matteo; Kim, Jung-ho; +11 more

Reciprocity between local moments and collective magnetic excitations in the phase diagram of BaFe₂(As_1-xP_x)₂

Journal Article · Thu Nov 07 00:00:00 EST 2019 · Communications Physics · OSTI ID:1827150

Pelliciari, Jonathan; Ishii, Kenji; Huang, Yaobo; +12 more

Versatile Tunability of the Metal Insulator Transition in (TiO 2 ) m /(VO 2 ) m Superlattices

Journal Article · Sun Sep 20 00:00:00 EDT 2020 · Advanced Functional Materials · OSTI ID:1827150

Eres, Gyula; Lee, Shinbuhm; Nichols, John; +10 more

Related Subjects

36 MATERIALS SCIENCE

Title: Mapping the unoccupied state dispersions in Ta2NiSe5 with resonant inelastic x-ray scattering

Citation Formats

References (50)

Similar Records

Related Subjects

Title: Mapping the unoccupied state dispersions in Ta₂NiSe₅ with resonant inelastic x-ray scattering