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Tight-binding parameterizations of Ti and Ba oxides and their application for the prediction of two-dimensional phases

Authors: A.W. Huran, and M.A.L. Marques

Ref.: Phys. Status Solidi B 257, 1900634 (2019)

Abstract: We develop a set of Slater-Koster parameters for the O-Ti-Ba system to be used within the self- consistent-charge, density-functional tight-binding method. This parameterization follows the recently suggested procedure by Huran et al. [J. Chem. Theor. Comput. 14, 29472954 (2018)], and is based on the fitting to density-functional theory results. Our approach yields improved energies and forces when compared to existing parameterizations, and is therefore useful for applications in molecular dynamics or global structural prediction. The O–Ba subset of the parameters is then used to investigate the low dimensional phase diagram of Ba–O using global structural prediction techniques. The resulting convex hull of stability is validated using density functional theory, and the most interesting phases are subsequently analyzed and characterized. Among the stable systems, we find super-oxides, peroxides, BaO, and oxygen deficient phases, with different geometrical arrangements and electronic properties

Citations: 2 (Google scholar)

DOI: 10.1002/pssb.201900634

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Bibtex:

@article{Huran_2019,
	doi = {10.1002/pssb.201900634},
	url = {https://doi.org/10.1002%2Fpssb.201900634},
	year = 2019,
	month = {dec},
	publisher = {Wiley},
	volume = {257},
	number = {7},
	pages = {1900634},
	author = {Ahmad W. Huran and Miguel A. L. Marques},
	title = {Tight-Binding Parameterizations of Ti and Ba Oxides and Their Application for the Prediction of 2D Phases},
	journal = {physica status solidi (b)}
}