Terahertz Vibrational Dynamics and DFT Calculations for the Quantum Spin Chain Linarite, PbCuSO4(OH)2
| Title: | Terahertz Vibrational Dynamics and DFT Calculations for the Quantum Spin Chain Linarite, PbCuSO4(OH)2 |
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| Authors: | Squires, Andrew, Constable, Evan, Horvat, Joseph, Appadoo, Dominique, Plathe, Ruth, Lewis, R. A., Rule, Kirrily C. |
| Source: | The Journal of Physical Chemistry - Part A; March 2024, Vol. 128 Issue: 10 p1767-1775, 9p |
| Abstract: | The low-dimensional quantum-magnet, linarite, PbCuS4(OH)2, has been investigated using terahertz (THz) spectroscopy coupled with detailed density functional theory (DFT) calculations in order to explore the effects of the temperature on its lattice vibrations. Linarite is characterized by largely isolated CuO chains propagating along the crystallographic b-axis, which at very low temperatures are responsible for exotic, quasi-1D magnetism in this material. To better understand the synergy between the structural bonds and lattice oscillations that contribute to these chains, polarized THz spectroscopic measurements were performed. Consolidating these results with detailed DFT calculations has revealed that the anisotropic vibrational motion for the THz modes is correlated with extreme motion associated with the crystallographic b-axis. An unexpected feature observed in the infrared spectrum is attributed to subtle lattice distortions which break the centro-symmetry in linarite at high temperatures. This phenomenon has not previously been observed in linarite and likely results from anharmonicity in lattice oscillations. |
| Database: | Supplemental Index |
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| Items | – Name: Title Label: Title Group: Ti Data: Terahertz Vibrational Dynamics and DFT Calculations for the Quantum Spin Chain Linarite, PbCuSO4(OH)2 – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AR" term="%22Squires%2C+Andrew%22">Squires, Andrew</searchLink><br /><searchLink fieldCode="AR" term="%22Constable%2C+Evan%22">Constable, Evan</searchLink><br /><searchLink fieldCode="AR" term="%22Horvat%2C+Joseph%22">Horvat, Joseph</searchLink><br /><searchLink fieldCode="AR" term="%22Appadoo%2C+Dominique%22">Appadoo, Dominique</searchLink><br /><searchLink fieldCode="AR" term="%22Plathe%2C+Ruth%22">Plathe, Ruth</searchLink><br /><searchLink fieldCode="AR" term="%22Lewis%2C+R%2E+A%2E%22">Lewis, R. A.</searchLink><br /><searchLink fieldCode="AR" term="%22Rule%2C+Kirrily+C%2E%22">Rule, Kirrily C.</searchLink> – Name: TitleSource Label: Source Group: Src Data: The Journal of Physical Chemistry - Part A; March 2024, Vol. 128 Issue: 10 p1767-1775, 9p – Name: Abstract Label: Abstract Group: Ab Data: The low-dimensional quantum-magnet, linarite, PbCuS4(OH)2, has been investigated using terahertz (THz) spectroscopy coupled with detailed density functional theory (DFT) calculations in order to explore the effects of the temperature on its lattice vibrations. Linarite is characterized by largely isolated CuO chains propagating along the crystallographic b-axis, which at very low temperatures are responsible for exotic, quasi-1D magnetism in this material. To better understand the synergy between the structural bonds and lattice oscillations that contribute to these chains, polarized THz spectroscopic measurements were performed. Consolidating these results with detailed DFT calculations has revealed that the anisotropic vibrational motion for the THz modes is correlated with extreme motion associated with the crystallographic b-axis. An unexpected feature observed in the infrared spectrum is attributed to subtle lattice distortions which break the centro-symmetry in linarite at high temperatures. This phenomenon has not previously been observed in linarite and likely results from anharmonicity in lattice oscillations. |
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| RecordInfo | BibRecord: BibEntity: Identifiers: – Type: doi Value: 10.1021/acs.jpca.3c06926 Languages: – Code: eng Text: English PhysicalDescription: Pagination: PageCount: 9 StartPage: 1767 Titles: – TitleFull: Terahertz Vibrational Dynamics and DFT Calculations for the Quantum Spin Chain Linarite, PbCuSO4(OH)2 Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Squires, Andrew – PersonEntity: Name: NameFull: Constable, Evan – PersonEntity: Name: NameFull: Horvat, Joseph – PersonEntity: Name: NameFull: Appadoo, Dominique – PersonEntity: Name: NameFull: Plathe, Ruth – PersonEntity: Name: NameFull: Lewis, R. A. – PersonEntity: Name: NameFull: Rule, Kirrily C. IsPartOfRelationships: – BibEntity: Dates: – D: 14 M: 03 Text: March 2024 Type: published Y: 2024 Identifiers: – Type: issn-print Value: 10895639 – Type: issn-print Value: 15205215 Numbering: – Type: volume Value: 128 – Type: issue Value: 10 Titles: – TitleFull: The Journal of Physical Chemistry - Part A Type: main |
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