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High-pressure phases of VO₂ from the combination of Raman scattering and ab initio structural search

Authors: V. Balédent, T.F.T. Cerqueira, R. Sarmiento-Pérez, A. Shukla, C. Bellin, M. Marsi, J.-P. Itié, M. Gatti, M.A.L. Marques, S. Botti, and J.-P. Rueff

Ref.: Phys. Rev. B 97, 024107 (2018)

Abstract: Despite more than 50 years of investigation, the understanding of the metal-insulator transition in VO₂ remains incomplete and requires additional experimental and theoretical works. Using Raman scattering under pressure, we first confirm the known transition around 11 GPa affecting the V orbitals occupancy in absence of structural changes. Moreover, we disclose a novel transition around 19 GPa involving the V orbitals together with a structural distortion, revealed by the splitting of a phonon branch associated to the V chains. The high pressure metallic X phase is found to be of low symmetry and becomes the lowest-enthalpy structure at high pressure by ab initio structural prediction calculations. In contrast to the well-established picture of the metal-insulator transition (i.e. Peierls transition), the high-pressure metallic phase here is of lower symmetry than the ambient pressure insulating phase.

Citations: 7 (Google scholar)

DOI: 10.1103/PhysRevB.97.024107

URL: journals.aps.org

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Bibtex:

@article{Bal_dent_2018,
	doi = {10.1103/physrevb.97.024107},
	url = {https://doi.org/10.1103%2Fphysrevb.97.024107},
	year = 2018,
	month = {jan},
	publisher = {American Physical Society ({APS})},
	volume = {97},
	number = {2},
	author = {Victor Bal{\'{e}}dent and Tiago T. F. Cerqueira and Rafael Sarmiento-P{\'{e}}rez and Abhay Shukla and Christophe Bellin and Marino Marsi and Jean-Paul Iti{\'{e}} and Matteo Gatti and Miguel A. L. Marques and Silvana Botti and Jean-Pascal Rueff},
	title = {High-pressure phases of 
		$\less$mml:math xmlns:mml="http://www.w3.org/1998/Math/{MathML}"$\greater$$\less$mml:msub$\greater$$\less$mml:mi$\greater${VO}$\less$/mml:mi$\greater$$\less$mml:mn$\greater$2$\less$/mml:mn$\greater$$\less$/mml:msub$\greater$$\less$/mml:math$\greater$
		 from the combination of Raman scattering and 
		$\less$i$\greater$ab initio$\less$/i$\greater$
		 structural search},
	journal = {Physical Review B}
}