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Abstract <p>The properties of all polymorphs of ZrO<sub>2</sub>—monoclinic (m-ZrO<sub>2</sub>), tetragonal (t-ZrO<sub>2</sub>), and cubic (c-ZrO<sub>2</sub>) phases—were calculated using density functional theory. t-ZrO<sub>2</sub> activated with Y<sup>3+</sup>, N<sup>3+</sup>, and S<sup>4+</sup> was studied. It was shown that the activation of ZrO<sub>2</sub> with nitrogen or sulfur extends the optical absorption edge to the visible region.</p>

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Structure and Properties of ZrO2:R3+: Ab Initio Calculation

  • 期刊论文

  • 发表日期：

    2025年11月7日

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  • K. I. Glukhov,
  • V. A. Chernyshev,
  • P. A. Zayats

摘要

Abstract

The properties of all polymorphs of ZrO2—monoclinic (m-ZrO2), tetragonal (t-ZrO2), and cubic (c-ZrO2) phases—were calculated using density functional theory. t-ZrO2 activated with Y3+, N3+, and S4+ was studied. It was shown that the activation of ZrO2 with nitrogen or sulfur extends the optical absorption edge to the visible region.