V取代NiMn_2O<sub>4</sub>温度依赖电子转移机制的密度泛函理论研究

李海龙; 边亮; 常爱民; 董发勤; 宋绵新; 代群威

doi:10.13568/j.cnki.651094.2016.04.011

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V取代NiMn_2O₄温度依赖电子转移机制的密度泛函理论研究

更新时间：2026-01-21

- V取代NiMn_2O₄温度依赖电子转移机制的密度泛函理论研究
- Journal of Xinjiang University (Natural Science Edition in Chinese and English) Vol. 33, Issue 4, Pages: 432-437(2016)
- 作者机构：
  
  1. 新疆大学物理科学与技术学院
  2. 新疆理化技术研究所
  3. 西南科技大学环境与资源学院
- 作者简介：
- 基金信息：
- DOI：10.13568/j.cnki.651094.2016.04.011
  CLC： O469
- Published：2016
- 稿件说明：
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[1]李海龙,边亮,常爱民,等.V取代NiMn_2O_4温度依赖电子转移机制的密度泛函理论研究[J].新疆大学学报(自然科学版),2016,33(04):432-437.
[1]李海龙,边亮,常爱民,等.V取代NiMn_2O_4温度依赖电子转移机制的密度泛函理论研究[J].新疆大学学报(自然科学版),2016,33(04):432-437. DOI： 10.13568/j.cnki.651094.2016.04.011.

DOI：10.13568/j.cnki.651094.2016.04.011.

摘要

本文采用密度泛函理论(DFT)和二维相关分析技术(2D-CA)

计算了V取代NMO(NiMn2O4)四面体Ni的温度依赖电子转移机制.计算结果表明:V-3d3取代Ni-3d8降低了价带顶的能态密度峰强度

这促使了原有Ni-O d-pσ杂化轨道改变为V-O d-pσ*杂化轨道.随着温度升高

热增强促使O-2p4轨道在-5 eV处劈裂

强化了Mn-O d-p杂化轨道强度

利于O-2p4轨道捕获临近的Mn表面电子(Mn3+→Mn3+-Mn4+).同时

价带内的V-3d3能级向高能区域移动

增强长程V-O d-pσ*轨道杂化强度.因此

V取代有效地提高了NMO基尖晶石的表面电子转移量(0.06→0.30 e).此方法可为新NMO基热敏电阻材料的设计提供理论参考.

Abstract

In this paper

we used the density functional theory and two-dimensional correlation analysis technique to calculate the temperature dependence of electron transfer mechanisms of V-substituted tetrahedral Ni in the NMO(NiMn_2O4).The results show that:V-3d3 substituted Ni-3d8 reduced density of states peak intensity in the top of valence band

which prompted the Ni-O d-p σ hybrid orbital changes to V-O d-pσ* hybrid orbital.With the temperature increasing

the accumulation promotes the O-2p4 orbitals splitting at-5 eV

and strengthens the Mn-O d-p hybrid orbital strength

which is beneficial to the O-2p4 orbitals capture near the Mn surface electron capture(Mn3+→Mn3+-Mn4+).Meanwhile

V-3d3 level move to the high energy region in the valence band

enhancing the long-range V-O d-p σ* orbital hybridization intensity.Thus

V substituted effectively improve the surface electron transfer(0.06→0.30 e) of NMO based spinel.This method can provide a theoretical reference for the design of new NMO-based thermistors materials.

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references

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V取代NiMn_2O4温度依赖电子转移机制的密度泛函理论研究

DOI：10.13568/j.cnki.651094.2016.04.011

摘要

Abstract

关键词

Keywords

references

V取代NiMn_2O₄温度依赖电子转移机制的密度泛函理论研究