Scholarlink

<p>The electronic and magnetic properties of defective SrTiO<sub>3</sub> (001) surfaces were examined through hybrid functional calculations, focusing on the impact of O<sub>2</sub> adsorption. Among the various vacancy types considered—oxygen vacancy (V<sub>O</sub>), titanium vacancy (V<sub>Ti</sub>), strontium vacancy (V<sub>Sr</sub>), V<sub>Ti</sub> + V<sub>O</sub> complex (V<sub>Ti-O</sub>), and V<sub>Sr</sub> + V<sub>O</sub> complex (V<sub>Sr-O</sub>)—only V<sub>O</sub>, V<sub>Ti</sub>, and V<sub>Ti-O</sub> exhibit magnetic moments. At low O<sub>2</sub> coverage, the adsorption of a single O<sub>2</sub> molecule onto each defective surface results in a reduction of the magnetic moments for surfaces with V<sub>O</sub>, V<sub>Ti</sub>, or V<sub>Ti-O</sub>, potentially decreasing to zero. In contrast, the magnetic moment of surfaces with V<sub>Sr-O</sub> increases from zero to 2 <i>μ</i><sub>B</sub>. Upon the addition of a second O<sub>2</sub> molecule at high O<sub>2</sub> coverage, the magnetic moments of surfaces with V<sub>O</sub> and V<sub>Ti</sub> are significantly enhanced, attributed to the polarization of the p electrons of the two adsorbed O<sub>2</sub> molecules. Surfaces with V<sub>Ti-O</sub> or V<sub>Sr-O</sub> complex defects do not adsorb additional O<sub>2</sub> molecules, and surfaces with V<sub>Sr</sub> are unable to adsorb O<sub>2</sub> molecules. The variation in magnetic moments for the defective surfaces is correlated with the number of electrons acquired by the adsorbed O<sub>2</sub> molecules.</p>

错误：搜索内容不能为空，请输入英文关键词
错误：关键词超出字数限制，请精简
高级检索

Manipulating the Magnetic Characteristics of Defective SrTiO3 (001) Surfaces Through O2 Adsorption: An Investigation via Hybrid Functional Calculations

  • 期刊论文

  • 发表日期：

    2025年2月6日

查看全文
  • Lihui Sun,
  • Xinhui Lv,
  • Yi Xu,
  • Lin Xue,
  • Yongjia Zhang

摘要

The electronic and magnetic properties of defective SrTiO3 (001) surfaces were examined through hybrid functional calculations, focusing on the impact of O2 adsorption. Among the various vacancy types considered—oxygen vacancy (VO), titanium vacancy (VTi), strontium vacancy (VSr), VTi + VO complex (VTi-O), and VSr + VO complex (VSr-O)—only VO, VTi, and VTi-O exhibit magnetic moments. At low O2 coverage, the adsorption of a single O2 molecule onto each defective surface results in a reduction of the magnetic moments for surfaces with VO, VTi, or VTi-O, potentially decreasing to zero. In contrast, the magnetic moment of surfaces with VSr-O increases from zero to 2 μB. Upon the addition of a second O2 molecule at high O2 coverage, the magnetic moments of surfaces with VO and VTi are significantly enhanced, attributed to the polarization of the p electrons of the two adsorbed O2 molecules. Surfaces with VTi-O or VSr-O complex defects do not adsorb additional O2 molecules, and surfaces with VSr are unable to adsorb O2 molecules. The variation in magnetic moments for the defective surfaces is correlated with the number of electrons acquired by the adsorbed O2 molecules.