Stabilization of charged substitutional ions in tetragonal zirconia

Cotes, Samuel; Gargano, Pablo Hugo; Forti, Mariano; Ramírez-Caballero, Gustavo E.; Rubiolo, G.H.; Kniznik, Laura; Alonso, Paula

doi:10.1016/j.matpr.2021.05.590

Cited by 1 publication

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“…Despite the more than 50 years of experience [1,2], hydrogen pickup and protective oxide stability remain as the main limitations determining the range of applicability for these compounds. The search for stable solutions to both problems has recently inspired many studies even using atomistic simulations [3][4][5].…”

Section: Introductionmentioning

confidence: 99%

Strong pressure dependence of the valence band maximum in tetragonal ZrO₂

Forti,

Gargano,

Alonso

et al. 2024

Phys. Scr.

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ZrO2 is a semiconductor compound widely used in several areas such as part of electronic devices, energy related materials, and catalysis due to its attractive electronic characteristics. In this work we explore its electronic properties in the surroundings of the energy gap. In particular, we show that the valence band maximum (VBM) could be strongly modulated with pressure. In fact, using the Generalized Gradient Approximation within the Density Functional Theory we ﬁnd that under compression the VBM moves, in reciprocal space, from a non-special point T = (τ, τ, 0), with τ 0.23 in equilibrium, to A = (1/2, 1/2, 1/2) then to NV = (1/2, 1/2, ν) and to M = (1/2, 1/2, 0). The ﬁrst transition occurs at a fairly moderate value of pressures, of only around 10 GPa. Since ZrO2 is very often used in situations under stress, this eﬀect could strongly inﬂuence the evolution of the bandgap, the electronic conductivity, and therefore could also be important for certain applications in electronics and catalysis. Furthermore, we obtained that it has very anisotropic hole eﬀective masses, which results in preferential electron conduction directions when doped.

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