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在LaBO₃ (B = Fe,Co,和Ni) 矿中对氧空缺形成的硫效应 (B = Fe,Co,和Ni)

Ting Jia¹, Yinuo Hao¹, Hua Hao¹

¹School of Physics, Hangzhou Normal University, Hangzhou, Zhejiang 311121, China. tjia@hznu.edu.cn.

Physical chemistry chemical physics : PCCP

|December 23, 2024

概括

硫注射通过减少晶格放松能量,促进了矿如LaBO3中的氧空缺形成. 这种机制提高了电导率,适用于各种矿材料.

科学领域:

材料科学材料科学材料科学
固态化学固态化学
计算材料科学科学计算材料科学

背景情况:

氧气空缺 (V_O) 对矿材料的功能性质至关重要.
了解影响V_O形成的因素是设计先进矿的关键.

研究的目的:

研究硫 (S) 兴奋剂对LaBO矿 (B=Fe,Co,Ni) 中氧空位形成的影响.
探索S兴奋剂对电子结构和晶格动态的影响.
为了检查在LaCoO₃中旋状态的作用.

主要方法:

使用密度函数理论 (DFT) 的计算.
计算考虑了各种兴奋剂度和旋状态 (高旋转,中旋转,低旋转).
分析了形成能量 (E_f) 和电子结构.

主要成果:

硫剂降低了相邻的B原子周围的电子负性,减少了磁矩,并增加了绝缘系统中的电导率.
S兴奋剂显著降低了氧空缺 (V_O) 的形成能量,特别是在邻硫的地方.
减少的晶格放松能量,而不是旋转状态过渡,是S兴奋剂下较低V_O形成能量的主要驱动因素.

结论:

硫是促进矿中氧气空缺形成的有效策略.
已经确定了与格子放松相关的S-doping增强的V_O形成的一般机制.
这一发现对为各种应用量身定制矿性质具有广泛的意义.

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