压力对NiO晶体结构及电子结构影响的理论研究

J4 ›› 2015, Vol. 32 ›› Issue (6): 751-758.

• 半导体光电 • 上一篇

压力对NiO晶体结构及电子结构影响的理论研究

张飞鹏，杨欢，张忻，路清梅，张久兴

1. 河南城建学院数理学院，平顶山 467036； 2. 河南城建学院土木工程学院，平顶山 467036； 3. 北京工业大学材料科学与工程学院，新型功能材料教育部重点实验室，北京 100124

收稿日期:2015-01-05 修回日期:2015-02-11 出版日期:2015-11-28 发布日期:2015-11-05
通讯作者: 张飞鹏（1980－）博士，长期从事材料性能及其物理机制方面的研究。 E-mail:zhfp@emails.bjut.edu.cn
基金资助:
国家自然科学基金（51201037），北京市自然科学基金（2122020），河南省科技计划（132300410071）和“青年骨干教师”项目资助

Theoretical Investigation of Effects of Pressure on Crystal Structure and Electronic Structure of NiO

ZHANG Fei-peng, YANG Huan, Zhang Xin, Lu Qing-mei, Zhang Jiu-xing

1. Institute of Physics, Henan University of Urban Construction, Pingdingshan, 467036, China; 2. School of Civil Engineering, Henan University of Urban Construction, Pingdingshan, 467036, China; 3. Key Laboratory of Advanced Functional Materials, Chinese Ministry of Education, College of Materials Science and Engineering, Beijing University of Technology, Beijing, 100124, China

Received:2015-01-05 Revised:2015-02-11 Published:2015-11-28 Online:2015-11-05

摘要/Abstract

摘要：

采用密度泛函理论的方法研究了不同压力条件下立方结构NiO氧化物的晶格结构、稳定性和电子结构。计算结果表明，NiO氧化物的晶格参数逐渐减小，键长变小，对称性保持不变；体系费米能先降低后增加；零压力下其存在着0.46eV的间接带隙，费米能级附近的状态密度较低，随着外压力的增加，带隙先减小再增大，费米能级附近的态密度先增大再减小。分析结果表明，随着外压力的增加，NiO氧化物价带顶附近的载流子有效质量先增大再减小；导带底的载流子有效质量均较小。外界加力还改变了NiO体系的电子分布情况。

关键词: NiO, 压力效应, 电子结构

Abstract:

The electronic structure, stability as well as the electronic state of the NiO oxide at different exotic pressures have been investigated by the density functional theory calculations method. The results show that the lattice parameters of NiO are decreased and the bond length are decreased along with increasing the exotic pressure. The symmetry of the NiO remains unchanged. The Fermi level is decreased and then increased by increasing the exotic pressure. There is a 0.46eV indirect band gap of the parent NiO, the density of states near the Fermi level is low. The band gap is firstly decreased and then increased by increasing the exotic pressure, the density of states near Femi level is increased and then decreased by increasing the exotic pressure. The analyzing results have indicated that the effective mass of the carriers can be enhanced firstly and then depressed by increasing the exotic pressure, the effective mass of the carriers above the Fermi level is light at different exotic pressures. The distribution of the electrons can be modulated by altering the exotic pressure.

Key words: NiO, pressure effects, electronic structures

中图分类号:

O649

张飞鹏，杨欢，张忻，路清梅，张久兴. 压力对NiO晶体结构及电子结构影响的理论研究[J]. J4, 2015, 32(6): 751-758.

ZHANG Fei-peng, YANG Huan, Zhang Xin, Lu Qing-mei, Zhang Jiu-xing. Theoretical Investigation of Effects of Pressure on Crystal Structure and Electronic Structure of NiO[J]. J4, 2015, 32(6): 751-758.

参考文献

[1] Pei Y L, He J Q, Li J F, et al, High thermoelectric performance of oxyselenides: intrinsically low thermal conductivity of Ca-doped BiCuSeO, NPG Asia Materials, 2013 (5): e47
[2] Li H, Tang X F, Zhang Q J, et al, High performance InxCeyCo4Sb12 thermoelectric materials with in situ forming nanostructured InSb phase[J], Appl. Phys. Lett. 2009, 94:102114
[3] Zhou M, Li J F, Kita T, Nanostructured AgPbmSbTem+2 System Bulk Materials with Enhanced Thermoelectric Performance[J], J. Am. Chem. Soc., 2008, 130: 4527
[4] Liu J, Wang C L, Su W B, et. al, Enhancement of thermoelectric efficiency in oxygen-deficient Sr1?xLaxTiO3 ceramics[J], Appl. Phys. Lett. 2009, 95:102110
[5] Pei Y, Wang H, Snyder G J, Band Engineering of Thermoelectric Materials [J], Adv. Mater., 2012 (24): 6125
[6] Zhang F P, Lu Q M, Zhang X, et. al, Electrical transport properties of CaMnO3 thermoelectric compound: a theoretical study[J], J. Phys. Chem. Solids, 2013, 174: 859
[7] Deng S K, Tang X F, Li P, et. al, High temperature thermoelectric transport properties of p-type Ba8Ga16AlxGe30?x type-I clathrates with high performance[J], J. Appl. Phys., 2008, 103: 073503
[8] Fergus J F. Oxide materials for high temperature thermoelectric energy conversion [J].J. Euro. Ceram. Soc., 2012, 32: 525
[9] Zhang F P, Zhang X, Lu Q M, et. al, Preparation and high temperature thermoelectric properties of Ca3-xAgxCo4O9+δ oxides[J], Solid state ionics, 2011, 201: 1；
[10] Liu X, Wang J, Jia J, et. al, Synthesis and thermoelectric performance of Li-doped NiO ceramics[J], Ceram. Inter., 2012, 38: 5023
[11] Shin W, Murayama N, High performance p-type thermoelectric oxide based on NiO[J], Mater. Lett., 2000, 45: 302
[12] Liu S, Jia J, Wang J, et. al, Synthesis and Properties of NiO based Thermoelectric Oxide[J], J. Mater. Sci. Eng., 2012, 30: 518
[13] Payne M C, Teter M P, Allan D C, et al. ITERATIVE MINIMIZATION TECHNIQUES FOR ABINITIO TOTAL-ENERGY CALCULATIONS - MOLECULAR-DYNAMICS AND CONJUGATE GRADIENTS [J].Rev. Modern Phys., 1992, 64: 1045.
[14] Zhang F P, Zhang X, Lu Q M, et. al, Electronic structure and thermal properties of doped CaMnO3 system[J], J. alloys Compd., 2011, 509: 4171
[15] Peng H, Wang C, Li J, et al. Electronic and Lattice Vibrational Properties of BaSi2 from Density Functional Theory Calculations [J].J. Electron. Mater., 2011, 40: 620.
[16] Li J C, Wang C L, Wang M X, et al. Vibrational and thermal properties of small diameter silicon nanowires [J]. J. Appl. Phys. 2009, 105: 043503
[17] Zhang F P, Zeng H, Lu Q M, et al. Electronic structure and thermal properties of ZnO oxide [J]. Journal of Functional Materials and Devices, 2013, 19 (2): 63 (in Chinese) [张飞鹏，曾宏，路清梅，等. ZnO氧化物的电子结构与热学性能的研究 [J]，功能材料与器件学报，2013, 19 (2): 63]
[18] Xie Y, Luo Y, Liu S J. The effects of the uniaxial pressure on electronic structure of the (6,6) single-walled carbon nanotube crystal [J]. Acta Physica Sinica, 2008, 57 (7): 4364 (in Chinese) [ 解研，罗莹，刘绍军. 单向压力对碳纳管（6，6）晶体电子结构的影响[J]，物理学报，2008, 57 (7): 4364]
[19] Jiao Z Y, Yang J F, Zhang X Z, et al. Theoretical investigation of elastic, electronic and optical properties of zinc-blende structure GaN under high pressure [J]. Acta Physica Sinica, 2011, 60 (11): 117103 (in Chinese) [ 焦照勇，杨继飞，张现周，等. 闪锌矿GaN弹性性质、电子结构和光学性质外压压力效应的理论研究[J]，物理学报，2011, 60 (11): 117103]
[20] Li C X, Dang S H, Zhang K Y, et al. Influence of pressure effect on CdS electronic structure and optical properties [J]. Acta Optica Sinica, 2011, 31 (6): 0616004 (in Chinese) [ 李春霞，党随虎，张可言，等. 压力对CdS电子结构和光学性质的影响[J]，光学学报，2011, 31 (6): 0616004]
[21] Zhang W H, Zhang F C, Zhang Z Y, et al. The first principle study of electronic structure properties of ZnS [J]. Materials Reviews, 2006, 20 (9): 128 (in Chinese) [张威虎，张富春，张志勇，等. 压力下纤锌矿ZnS电子结构的第一性原理研究[J]，材料导报，2006, 20 (9): 128]

压力对NiO晶体结构及电子结构影响的理论研究

Theoretical Investigation of Effects of Pressure on Crystal Structure and Electronic Structure of NiO

可视化

摘要/Abstract

引用本文

使用本文

参考文献

相关文章 4

编辑推荐

Metrics

本文评价

[1]	姚亚楠1,2 张树杰1,2 顾桂新1 万松明1,3. Ca3(BO3)2晶体的受激Raman散射活性模式研究[J]. 量子电子学报, 2019, 36(2): 213-218.
[2]	唐文翰1，房慧1, 2*，李凡生1，黄灿胜1，余小英1，郑鑫1，王如志2. Al掺杂TiO₂基晶体材料电子结构及光学性质的理论研究[J]. 量子电子学报, 2019, 36(1): 116-122.
[3]	李凡生1，余小英1*，彭金云2, 房慧1，张飞鹏3，张忻4. 强电场对NiO电子结构性质的影响研究[J]. J4, 2017, 34(1): 106-112.
[4]	韦金明，张飞鹏，张久兴. Cu掺杂对ZnO氧化物电子结构与电输运性能的影响[J]. J4, 2014, 31(3): 372-378.