Zigzag chain order of LiVSe$_2$ developing away from the vanadium trimer phase transition boundary

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Title: Zigzag chain order of LiVSe$_2$ developing away from the vanadium trimer phase transition boundary
Authors: Kojima, K., Katayama, N., Sugimoto, K., Hirao, N., Ohta, Y., Sawa, H.
Source: Phys. Rev. B 108, 094107 (2023)
Publication Year: 2023
Collection: Condensed Matter
Subject Terms: Condensed Matter - Strongly Correlated Electrons, Condensed Matter - Materials Science
More Details: The phenomenon of self-assembly of constituent elements to form molecules at low temperatures appears ubiquitously in transition metal compounds with orbital degrees of freedom. Recent progress in local structure studies using synchrotron radiation x-rays is shifting the interest in structural studies in such molecule-forming systems from the low-temperature ordered phase to the short-range order that appears like a precursor at high temperatures. In this study, we discuss both experimentally and theoretically the relationship between the trimer structure that appears in the layered LiV$X_2$ ($X$ = O, S, Se) system with a two-dimensional triangular lattice of vanadium and the zigzag chain-like local structure that appears near the phase transition boundary where molecular formation occurs. The vanadium trimerization that persistently appears in both low-temperature phases of LiVO$_2$ and LiVS$_2$ disappears in LiVSe$_2$, and a regular triangular lattice is thought to be realized in LiVSe$_2$, but this study reveals that the zigzag chain local distortion appears with a finite correlation length. This zigzag chain state local distortions are similar to the motif of local distortions in the high-temperature phase of LiVS$_2$, indicating that the local distortions are persistent away from the trimer phase transition boundary. On the other hand, it is concluded that the zigzag chain order appearing in LiVSe$_2$ is more stable than that in LiVS$_2$ in terms of the temperature variation of atomic displacement and correlation length. The zigzag chain order is considered to be competitive with the trimer order appearing in the LiV$X_2$ system. In this paper, we discuss the similarities and differences between the parameters that stabilize these electronic phases and the local distortions that appear in other molecular formation systems.
Document Type: Working Paper
DOI: 10.1103/PhysRevB.108.094107
Access URL: http://arxiv.org/abs/2309.11749
Accession Number: edsarx.2309.11749
Database: arXiv
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  Label: Title
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  Data: Zigzag chain order of LiVSe$_2$ developing away from the vanadium trimer phase transition boundary
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  Data: <searchLink fieldCode="AR" term="%22Kojima%2C+K%2E%22">Kojima, K.</searchLink><br /><searchLink fieldCode="AR" term="%22Katayama%2C+N%2E%22">Katayama, N.</searchLink><br /><searchLink fieldCode="AR" term="%22Sugimoto%2C+K%2E%22">Sugimoto, K.</searchLink><br /><searchLink fieldCode="AR" term="%22Hirao%2C+N%2E%22">Hirao, N.</searchLink><br /><searchLink fieldCode="AR" term="%22Ohta%2C+Y%2E%22">Ohta, Y.</searchLink><br /><searchLink fieldCode="AR" term="%22Sawa%2C+H%2E%22">Sawa, H.</searchLink>
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  Data: Phys. Rev. B 108, 094107 (2023)
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  Data: 2023
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– Name: Abstract
  Label: Description
  Group: Ab
  Data: The phenomenon of self-assembly of constituent elements to form molecules at low temperatures appears ubiquitously in transition metal compounds with orbital degrees of freedom. Recent progress in local structure studies using synchrotron radiation x-rays is shifting the interest in structural studies in such molecule-forming systems from the low-temperature ordered phase to the short-range order that appears like a precursor at high temperatures. In this study, we discuss both experimentally and theoretically the relationship between the trimer structure that appears in the layered LiV$X_2$ ($X$ = O, S, Se) system with a two-dimensional triangular lattice of vanadium and the zigzag chain-like local structure that appears near the phase transition boundary where molecular formation occurs. The vanadium trimerization that persistently appears in both low-temperature phases of LiVO$_2$ and LiVS$_2$ disappears in LiVSe$_2$, and a regular triangular lattice is thought to be realized in LiVSe$_2$, but this study reveals that the zigzag chain local distortion appears with a finite correlation length. This zigzag chain state local distortions are similar to the motif of local distortions in the high-temperature phase of LiVS$_2$, indicating that the local distortions are persistent away from the trimer phase transition boundary. On the other hand, it is concluded that the zigzag chain order appearing in LiVSe$_2$ is more stable than that in LiVS$_2$ in terms of the temperature variation of atomic displacement and correlation length. The zigzag chain order is considered to be competitive with the trimer order appearing in the LiV$X_2$ system. In this paper, we discuss the similarities and differences between the parameters that stabilize these electronic phases and the local distortions that appear in other molecular formation systems.
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  Data: 10.1103/PhysRevB.108.094107
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        Value: 10.1103/PhysRevB.108.094107
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      – SubjectFull: Condensed Matter - Materials Science
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      – TitleFull: Zigzag chain order of LiVSe$_2$ developing away from the vanadium trimer phase transition boundary
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