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

您当前的位置：

首页 >

文章列表页 >

V取代NiMn_2O₄温度依赖电子转移机制的密度泛函理论研究

数理科学 | 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
- V取代NiMn_2O₄温度依赖电子转移机制的密度泛函理论研究
- 新疆大学学报（自然科学版中英文） 2016年33卷第4期页码：432-437
- 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：
  
  国家自然科学基金项目(41302029,41130746);河北重大科技成果转化项目(16044601Z);河北省科技计划基金项目(15211121);中国科学院西部之光基金项目(RCPY201206)
- DOI：10.13568/j.cnki.651094.2016.04.011
  中图分类号： O469
- 纸质出版：2016
- 稿件说明：
移动端阅览
[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.

关键词

Keywords

references

Feteira A.Negative Temperature Coefficient Resistance(NTCR)Ceramic Thermistors:An Industrial Perspective[J].J Am Ceram Soc,2009,92(5):967-983.

Muralidharan M N,Rohini P R,Sunny E K,et al.Effect of Cu and Fe addition on electrical properties of Ni-Mn-Co-O NTC thermistor compositions[J].Ceram Int,2012,38(8):6481-6486.

Schmidt R,Basu A,Brinkman A W.Small polaron hopping in spinel manganates[J].Phys Rev B,2005,72(11-15):115101-115110.

:Preparation and electrical properties of the spinel series Cu_zNiMn_(2-z)O_4[J].Solid State Ionics,1993,59(3-4):249-256.

Park K.Microstructure and electrical properties of Ni_(1.0)Mn_(2-x)Zr__xO_4(0≤x≤1.0)negative temperature coefficient thermistors[J].Mater Sci Eng B,2003,104(1-2):9-14.

Bhandage G T,Keer H V.A correlation of the physical properties of the Ni(1-x)Cu_xMn_2O_4 system[J].J Phys C:Solid State Phys,1976,9:1325-1330.

Jadhav R N,Mathad S N,Puri V.Studies on the properties of Ni_(0.6)Cu_(0.4)Mn_2O_4 NTC ceramic due to Fe doping[J].Ceram Int,2012,38(6):5181-5188.

Watanabe N,Nakayama H,Fukao F,et al.Effects of metal substitution on the electric and thermoelectric properties in(Ni_(1-x)M_x)Mn204(M=Zn and Mg)[J].Thermochim Acat,2012,532(6):56-59.

Kanadea S A,Purib V.Composition dependent resistivity of thick film Ni_((1-x))Co_xMn_2O_4:(0≤x≤1)NTC thermistors[J].Mate Lett,2006,60(11):1428-1431.

Ryu J H,Han Guifang,Lee J P,et al.Co and Fe Doping Effect on Negative Temperature Coefficient Characteristics of Nano-Grained NiMn_2O_4 Thick Films Fabricated by Aerosol-Deposition[J].J Nanosci Nanotechno,2013,13(5):3422-3426(5).

Jadhav R N,Puri V.Influence of copper substitution on structural,electrical and dielectric properties of Ni_((1-x))Cu_xMn_2O_4(0≤x≤1)ceramics[J].J Alloy Compd,2010,507(1):151-156.

Kim M C,Nam K W,Hu E,et al.Sol-Gel Synthesis of Aliovalent Vanadium-Doped LiNi_(0.5)Mn_(1.5)O_4Cathodes with Excellent Performance at High Temperatures[J].Chem Sus Chem,2014,7(3):829-834.

Clemens O,Bauer M,Haberkorn R,et al.Synthesis and Characterization of Vanadium-Doped LiMnP04-Compounds:LiMn(PO_4)_x(VO_4)_(1-x)(0.8≤x≤1.0)[J].J Am Chem Soc,2012,24(24):4717-4724.

Diez A,Schmidt R,Sagua E,et al.Structure and physical properties of nickel manganite NiMn_2O_4 obtained from nickel permanganate precursor[J].J Am Ceram Soc,2010,30(12):2617-2624.

Savi S M,Tadi M,Jagli Z,et al.Structural,electrical and magnetic properties of nickel manganite obtained by a complex polyme rization method[J].Ceram Int,2014,40(10):15515-15521.

Noda I,Dowrey A E,Marcott C.A spectrometer for measuring time-resolved infrared linear dichroism induced by a small-amplitude oscillatory strain[J].Appl Spectrosc,1988,42(2):203-216.

Bian Liang,Xu JinBao,Song MianXin,et al.Effects of halogen substitutes on the electronic and magnetic properties of BiFeO_3[J].Rsc Adv,2013,3(47):25129-25135.

Bian Liang,Xu JinBao,Song MianXin,et al.First principles simulation of temperature dependent electronic transition of FM-AFM phase BFO[J].J Mol Model,2015,21(4):91-91(10).

Halbritter A,Makk P,Mackowiak S,et al.Regular atomic narrowing of Ni,Fe,and V nanowires resolved by two-dimensional correlation analysis[J].Phys Rev Lett,2010,105(26-31):266805-266809.

Bian Liang,Song MianXin,Dong FaQin,et al.DFT and two-dimensional correlation analysis for evaluating the oxygen defect mechanism of low-density 4f(or 5f)elements interacting with Ca-Mt[J].Rsc Adv,2015,5(36):28601-28610.

Liu Kun,Fan HuiQing,Ren PengRong,et al.Structural,electronic and optical properties of BiFeO_3 studied by firstprinciples[J].J Alloy Compd,2011,509(5):1901-1905.

浏览量

下载量

CSCD

文章被引用时，请邮件提醒。

提交

工具集

关联资源

GaAs掺Mn材料的局域电子结构和磁性

A_nC₂(A=Fe,Co,Ni,Cu)团簇的密度泛函研究(英文)

硫掺杂铁基单原子催化剂结构与催化活性的密度泛函理论研究

团簇Co_3NiB₂的反应活性研究

V取代NiMn_2O4温度依赖电子转移机制的密度泛函理论研究

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

V取代NiMn_2O₄温度依赖电子转移机制的密度泛函理论研究