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Two-dimensional binary metal-oxide quasicrystal approximants

Authors: A.W. Huran, H.-C. Wang, and M.A.L. Marques

Ref.: 2D Mater. 8, 045002 (2021)

Abstract: We investigate, using a systematic computational approach, the possibility of the existence of two-dimensional quasicrystalline phases of binary metal-oxides. Our approach relies on the construction of the complete two-dimensional binary phase diagram through the use of unbiased global structural prediction methods. We then identify, in the low-energy periodic phases, structural elements that can be used to generate quasicrystalline phases through an inflation process. In this way we obtain chemically consistent two-dimensional quasicrystal approximants of both barium and titanium oxides. In the proposed structures, the metallic sites occupy the vertices of the aperiodic square-triangle tiling, while the oxygen atoms decorate the interior of the polygons. We then study the properties of the approximants, both free-standing and deposited on a metallic substrate. Finally, we discuss in which circumstances the formation of these phases seems to be favored.

Citations: 1 (Google scholar)

DOI: 10.1088/2053-1583/ac0c03

Bibtex:

@article{Huran_2021,
	doi = {10.1088/2053-1583/ac0c03},
	url = {https://doi.org/10.1088%2F2053-1583%2Fac0c03},
	year = 2021,
	month = {jul},
	publisher = {{IOP} Publishing},
	volume = {8},
	number = {4},
	pages = {045002},
	author = {Ahmad W Huran and Hai-Chen Wang and Miguel A L Marques},
	title = {Two-dimensional binary metal-oxide quasicrystal approximants},
	journal = {2D Materials}
}