Published April 22, 2024 | Version v1
Journal article

Pressure-dependent excitonic instability and structural phase transition in Ta2NiS5: Raman and first-principles study

  • 1. Department of Physics, Indian Institute of Science, Bangalore 560012, India
  • 2. Department of Physics and Astronomy, George Mason University, Virginia 22030, USA
  • 3. Theoretical Sciences Unit, Jawaharlal Nehru Centre for Advanced Scientific Research, Bangalore 560064, India
  • 4. I-HUB Quantum Technology Foundation, Indian Institute of Science Education and Research, Pune, Maharashtra-411008, India
  • 5. Department of Physics, Indian Institute of Science Education and Research, Pune, Maharashtra-411008, India

Description

Ta2NiS5, a semiconductor at ambient conditions, does not exhibit an excitonic insulating state like its selenium counterpart Ta2NiSe5, owing to its large band gap. Using a combination of Raman spectroscopy and analysis with first-principles effective Hamiltonian, we explore its instability toward an excitonic insulating state as a function of pressure, and affirm that excitonic insulating state does not get stabilized in Ta2NiS5 with pressure. We observe pressure-induced structural phase transition from its orthorhombic Cmcm structure to another orthorhombic Pmnm structure, with onset at 4.2 GPa and this transition gets completed at 6 GPa. We observe Raman signatures of an additional phase transition at 10.8 GPa, which is suggested to be associated with a semiconductor to metal transition.

Additional details

Identifiers

DOI
10.1103/PhysRevB.109.155202;
Crossref Funder ID
10.13039/501100005116; 10.13039/501100001843; 10.13039/501100001409; 10.13039/501100007116;

Publishing Information

Journal Title
Physical Review B
Journal Volume
109
Journal Issue
15
Journal Page Range
9 pgs.
ISSN
1550-235X

Optional Information

Copyright
©2024 American Physical Society
Contract/Grant/Project number
DST/WOS-A/PM-83/2021
Notes
These authors contributed equally to this work.; Contact Email: spal5@gmu.edu; Record automatically processed
Funding organization
Jawaharlal Nehru Centre for Advanced Scientific Research; Science and Engineering Research Board; Department of Science and Technology, Ministry of Science and Technology, India; Indian Institute of Science Education and Research Pune