Symmetry progression and possible polar metallicity in NiPS3 under pressure
Source abstract
Abstract
Abstract van der Waals solids are ideal platforms for the discovery of new states of matter and emergent properties under external stimuli. Under pressure, complex chalcogenides like MPS3 (M = Mn, Ni, Co, V) host sliding and structural transitions, insulator-to-metal transitions, the possibility of an orbitally-selective Mott state, piezochromism, and superconductivity. In this work, we bring together diamond anvil cell techniques, infrared and Raman scattering spectroscopies, and X-ray diffraction with a detailed symmetry analysis and first-principles calculations to uncover a series of high-pressure phases in NiPS3. Remarkably, we find five different states of matter between ambient conditions and 39 GPa—quite different than in the other MPS3 materials. Even more strikingly, infrared spectroscopy and X-ray diffraction combined with a symmetry analysis reveal both metallicity and loss of the inversion center above ~23 GPa suggesting that NiPS3 may be a polar metal with a P3m1 space group under these conditions and P1 symmetry under maximum compression. In addition to identifying a candidate polar metal ripe for further inquiry, we suggest that pressure may tune other complex chalcogenides into this elusive state.
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Research context
OpenAlex topics: 2D Materials and Applications · Iron-based superconductors research · High-pressure geophysics and materials
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (46)
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1. Wang, Y. et al. Pressure-driven cooperative spin-crossover, large-volume collapse, and semiconductor-to-metal transition in manganese(II) honeycomb lattices. J. Am. Chem. Soc. 138, 15751–15757 (2016).10.1021/jacs.6b10225 ↗
2. Wang, Y. et al. Emergent superconductivity in an iron-based honeycomb lattice initiated by pressure-driven spin-crossover. Nat. Commun. 9, 1914 (2018).10.1038/s41467-018-04326-1 ↗
3. Tsurubayashi, M. et al. Metal-insulator transition in Mott-insulator FePS3. AIP Adv. 8, 101307 (2018).10.1063/1.5043121 ↗
4. Haines, C. et al. Pressure-induced electronic and structural phase evolution in the van der Waals compound FePS3. Phys. Rev. Lett. 121, 266801 (2018).10.1103/PhysRevLett.121.266801 ↗
5. Coak, M. J. et al. Isostructural Mott transition in 2D honeycomb antiferromagnet V0.9 PS3. npj Quantum Mater. 4, 38 (2019).10.1038/s41535-019-0178-8 ↗
6. Coak, M. J. et al. Tuning dimensionality in van-der-Waals antiferromagnetic Mott insulators TM PS3. J. Phys. Condens. Matter 32, 124003 (2019).10.1088/1361-648X/ab5be8 ↗
7. Coak, M. J. et al. Emergent magnetic phases in pressure-tuned van der Waals antiferromagnet FePS3. Phys. Rev. X 11, 011024 (2021).
8. Zheng, Y., Jiang, X.-x, Xue, X.-x, Dai, J. & Feng, Y. Ab initio, study of pressure-driven phase transition in FePS3 and FePSe3. Phys. Rev. B 100, 174102 (2019).10.1103/PhysRevB.100.174102 ↗
9. Harms, N. C. et al. Piezochromism in the magnetic chalcogenide MnPS3. npj Quantum Mater. 5, 56 (2020).10.1038/s41535-020-00259-5 ↗
10. Kim, K. et al. Suppression of magnetic ordering in XXZ-type antiferromagnetic monoloyer NiPS3. Nat. Commun. 10, 345 (2019).10.1038/s41467-018-08284-6 ↗
11. Kim, H.-S., Haule, K. & Vanderbilt, D. Mott metal-insulator transitions in pressurized layered trichalcogenides. Phys. Rev. Lett. 123, 236401 (2019).10.1103/PhysRevLett.123.236401 ↗
12. Ma, X. et al. Dimensional crossover tuned by pressure in the layered magnetic NiPS3. Sci. China Phys. Mech 64, 297011 (2021).10.1007/s11433-021-1727-6 ↗
13. Wildes, A. R. et al. Magnetic structure of the quasi-two-dimensional antiferromagnet NiPS3. Phys. Rev. B 92, 224408 (2015).10.1103/PhysRevB.92.224408 ↗
14. Cai, W. et al. Pressure-induced superconductivity and structural transition in ferromagnetic CrSiTe3. Phys. Rev. B 102, 144525 (2020).10.1103/PhysRevB.102.144525 ↗
15. Matsuoka, T. et al. Pressure-induced insulator-metal transition in two-dimensional Mott insulator NiPS3. J. Phys. Soc. Jpn 90, 124076 (2021).10.7566/JPSJ.90.124706 ↗
16. Belvin, B. et al. Exiton-driven antiferromagnetic metal in a correlated van der Waals insulator. Nat. Commun. 12, 4837 (2021).10.1038/s41467-021-25164-8 ↗
17. Tezze, D. et al. Tuning the magnetic properties of NiPS3 through organic-ion intercalation. Nanoscale 14, 1165 (2022).10.1039/D1NR07281A ↗
18. Bernasconi, M. et al. Lattice dynamics of layered M PX3 (M = Mn,Fe,Ni,Zn; X = S,Se) compounds. Phys. Rev. B 38, 12089 (1988).10.1103/PhysRevB.38.12089 ↗
19. Evarestov, R. A. & Kuzmin, A. Origin of pressure-induced insulator-to-metal transition in the van der Waals compound FePS3 from first-principles calculations. J. Comput. Chem. 41, 1337–1344 (2020).10.1002/jcc.26178 ↗
20. Neal, S. N. et al. Symmetry crossover in layered M PS3 complexes (M = Mn, Fe, Ni) via near-field infrared spectroscopy. Phys. Rev. B 102, 085408 (2020).10.1103/PhysRevB.102.085408 ↗
21. Kuo, C.-T. et al. Exfoliation and Raman spectroscopic fingerprint of few-layer NiPS3 van der Waals crystals. Sci. Rep. 6, 20904 (2016).10.1038/srep20904 ↗
22. Clune, A. J. et al. Developing the pressure-temperature-magnetic field phase diagram of multiferroic [(CH3)NH2]Mn(HCOO)3. Inorg. Chem. 59, 10083–10090 (2020).10.1021/acs.inorgchem.0c01225 ↗
23. Sourisseau, C., Forgerit, J. P., & Mathey, Y. Vibrational study of the [P 2 S$${}64-$$ layered compounds (M = Fe, Co, Ni, In2/3), and their inetercalates with [Co(η5 -C5 H5)$${}64-$$] cations. J. Solid State Chem. 49, 134–149 (1983).10.1016/0022-4596(83)90107-X ↗
24. Reschke, S. et al. Electronic and phonon excitations in α -RuCl3. Phys. Rev. B 96, 165120 (2017).10.1103/PhysRevB.96.165120 ↗
25. Casto, L. D. et al. Strong spin-lattice coupling in CrSiTe3. APL Mater. 3, 041515 (2015).10.1063/1.4914134 ↗
26. Anderson, P. W. & Blount, E. I. Symmetry considerations on Martensitic transformations: “ferroelectric” metals? Phys. Rev. Lett. 14, 217 (1965).10.1103/PhysRevLett.14.217 ↗
27. Shi, Y. et al. A ferroelectric-like structural transition in a metal. Nat. Mater. 12, 1024–1027 (2013).10.1038/nmat3754 ↗
28. Sergienko, I. A. et al. Metallic “ferroelectricity” in the pyrochlore Cd2 Re2 O7. Phys. Rev. Lett. 92, 065501 (2004).10.1103/PhysRevLett.92.065501 ↗
29. Sakai, H. et al. Critical enhancement of thermopower in a chemically tuned polar semimetal MoTe2. Sci. Adv. 2, e1601378 (2016).10.1126/sciadv.1601378 ↗
30. Sharma, P. et al. A room-temperature ferroelectric semimetal. Sci. Adv. 5, eaax5080 (2019).10.1126/sciadv.aax5080 ↗
31. Volkov, P. A. & Chandra, P. Multiband quantum criticality of polar metals. Phys. Rev. Lett. 124, 237601 (2020).10.1103/PhysRevLett.124.237601 ↗
32. Cai, W. et al. Pressure-induced ferroelectric-like transition creates a polar metal in defect antiperovskites Hg3 Te2 X2 (X = Cl,Br). Nat. Commun. 12, 1509 (2021).10.1038/s41467-021-21836-7 ↗
33. Kim, S. Y. et al. Charge-spin correlation in van der Waals antiferromagnet NiPS3. Phys. Rev. Lett. 120, 136402 (2018).10.1103/PhysRevLett.120.136402 ↗
34. Kang, S. et al. Coherent many-body exciton in van der Waals antiferromagnet NiPS3. Nature 583, 785–789 (2020).10.1038/s41586-020-2520-5 ↗
35. Zhou, W.X. & Ariando, A. Review on ferroelectric/polar metals. Jpn. J. Appl. Phys 59, SI0802 (2020).10.35848/1347-4065/ab8bbf ↗
36. Lane, C. & Zhu, J.-X. Thickness dependence of electronic structure and optical properties of a correlated van der Waals antiferromagnetic NiPS3 thin film. Phys. Rev. B 102, 075124 (2020).10.1103/PhysRevB.102.075124 ↗
37. Nitsche, R. & Wild, P. Crystal growth of metal-phosphorus-sulfur compounds by vapor transport. Mater. Res. Bull. 5, 419–424 (1970).10.1016/0025-5408(70)90080-2 ↗
38. Mao, H. K., Xu, J. & Bell, P. M. Calibration of the ruby pressure gauge to 800 kbar under quasi-hydrostatic conditions. J. Geophys. Res. 91, 4673–4676 (1986).10.1029/JB091iB05p04673 ↗
39. Prescher, C. & Prakapenka, V. B. DIOPTAS : a program for reduction of two-dimensional X-ray diffraction data and data exploration. High Press Res. 35, 223–230 (2015).10.1080/08957959.2015.1059835 ↗
40. Kresse, G. & Hafner, J. Ab initio molecular dynamics for liquid metals. Phys. Rev. B 47, 558(r) (1993).10.1103/PhysRevB.47.558 ↗
41. Kresse, G. & Furthmüller, J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. Rev. B 54, 11169 (1996).10.1103/PhysRevB.54.11169 ↗
42. Perdew, J. P., Burke, K. & Ernzerhof, M. Generalized gradient approximation made simple. Phys. Rev. Lett. 77, 3865 (1996).10.1103/PhysRevLett.77.3865 ↗
43. Dudarev, S. L., Botton, G. A., Savrasov, S. Y., Humphreys, C. J. & Sutton, A. P. Electron-energy-loss spectra and the structural stability of nickel oxide: an LSDA.U study. Phys. Rev. B 57, 1505 (1998).10.1103/PhysRevB.57.1505 ↗
44. Klimeš, J., Bowler, D. R. & Michaelides, A. Van der Waals density functionals applied to solids. Phys. Rev. B 83, 195131 (2011).10.1103/PhysRevB.83.195131 ↗
45. Togo, A. & Tanaka, I. First principles phonon calculations in materials science. Scr. Mater. 108, 1–5 (2015).10.1016/j.scriptamat.2015.07.021 ↗
46. Bassett, W. A., Takahashi, T., Mao, H.-K. & Weaver, J. S. Pressure-induced phase transformation in NaCl. J. Appl. Phys. 39, 319–325 (1968).10.1063/1.1655752 ↗