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<p>Structural peculiarities of Ca<sub>3</sub>Co<sub>2</sub>O<sub>6</sub>, including its low dimensionality and inherent geometric frustration, are the main sources of the exotic physical properties observed for this material. Exploring the interplay between the lattice and other electronic degrees of freedom is crucial for understanding the mechanism governing its physical behavior. In this study, we present a comprehensive analysis of the structural features of Ca<sub>3</sub>Co<sub>2</sub>O<sub>6</sub> in a large pressure range of 0–30 GPa, utilizing a combination of x-ray diffraction and Raman spectroscopy, complemented by density functional theory calculations. Notably, we observe several isostructural modifications at 3 GPa, 10 GPa, and 22 GPa, which have not been detected elsewhere. These phase transitions are accompanied by anomalies in the pressure-dependent variation in Ca and O atomic positions and Co–O interatomic bonds. Bader charge analysis also reveals changes in charge redistribution trends among Co, Ca, and O across the phase transitions, suggesting an electronic origin for the pressure-induced isostructural transitions in Ca<sub>3</sub>Co<sub>2</sub>O<sub>6</sub>.</p>

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Revealing the Electronic Origin of Pressure-Induced Isostructural Transformations in Ca3Co2O6

  • 期刊论文

  • 发表日期：

    2025年3月8日

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  • Dinh Thanh Khan,
  • Denis P. Kozlenko,
  • Sergey E. Kichanov,
  • Evgeny V. Lukin,
  • Thanh Nghiem Nguyen,
  • Nguyen Truong Tho,
  • Vinh Tien Nguyen,
  • Tuan Anh Tran,
  • Ngoc Loan Phan,
  • Trong Phuc Hoang,
  • Sakin H. Jabarov,
  • Anton Vladimirovich Rutkauskas,
  • Ngoc Toan Dang

摘要

Structural peculiarities of Ca3Co2O6, including its low dimensionality and inherent geometric frustration, are the main sources of the exotic physical properties observed for this material. Exploring the interplay between the lattice and other electronic degrees of freedom is crucial for understanding the mechanism governing its physical behavior. In this study, we present a comprehensive analysis of the structural features of Ca3Co2O6 in a large pressure range of 0–30 GPa, utilizing a combination of x-ray diffraction and Raman spectroscopy, complemented by density functional theory calculations. Notably, we observe several isostructural modifications at 3 GPa, 10 GPa, and 22 GPa, which have not been detected elsewhere. These phase transitions are accompanied by anomalies in the pressure-dependent variation in Ca and O atomic positions and Co–O interatomic bonds. Bader charge analysis also reveals changes in charge redistribution trends among Co, Ca, and O across the phase transitions, suggesting an electronic origin for the pressure-induced isostructural transitions in Ca3Co2O6.