[1]吕书宇,李建伟,金浩,等.Hf掺杂LaMnO3的第一性原理研究[J].深圳大学学报理工版,2022,39(5):489-496.[doi:10.3724/SP.J.1249.2022.05489]
 LV Shuyu,LI Jianwei,JIN Hao,et al.First-principles study on Hf doped LaMnO3[J].Journal of Shenzhen University Science and Engineering,2022,39(5):489-496.[doi:10.3724/SP.J.1249.2022.05489]
点击复制

Hf掺杂LaMnO3的第一性原理研究()
分享到:

《深圳大学学报理工版》[ISSN:1000-2618/CN:44-1401/N]

卷:
第39卷
期数:
2022年第5期
页码:
489-496
栏目:
材料科学
出版日期:
2022-09-16

文章信息/Info

Title:
First-principles study on Hf doped LaMnO3
文章编号:
202205001
作者:
吕书宇 李建伟 金浩 卫亚东 王健
深圳大学物理与光电工程学院,广东深圳518061
Author(s):
LV Shuyu LI Jianwei JIN Hao WEI Yadong and WANG Jian
College of Physics and Optoelectronic Engineering, Shenzhen University, Shenzhen 518061, Guangdong Province, P.R.China
关键词:
凝聚态理论第一性原理计算密度泛函理论稀土锰氧化物Hf掺杂钙钛矿光吸收自旋阀磁电阻
Keywords:
condensed matter theory first-principles calculation density functional theory rare earth manganese oxide Hf doping perovskite optical absorption spin valve magnetoresistance
分类号:
O469
DOI:
10.3724/SP.J.1249.2022.05489
文献标志码:
A
摘要:
LaMnO3是一种钙钛矿结构的绝缘体,因具有很多优异的性质受到广泛关注,然而以往研究主要集中在LaMnO3的p型掺杂,而针对其n型掺杂的研究相对较少.基于密度泛函理论的第一性原理计算,研究不同Hf掺杂浓度下La1-xHfxMnO3的晶格结构和电子能带结构,以及La1-xHfxMnO3的光吸收性质和其与Ba掺杂作为导线构成的同质三明治两端子器件的自旋阀性质.结果表明,Hf掺杂的La1-xHfxMnO3最稳定基态结构为反铁磁结构或者亚铁磁结构,而非铁磁体;Hf在体系中以稳定的+4价离子存在,展现出n型掺杂的性质;当掺杂浓度x ≤ 0.031时,La1-xHfxMnO3的能带带隙与非掺杂本征体LaMnO3的带隙相近,并在带隙中形成了孤立的杂质能级.光吸收谱计算结果表明,随着Hf掺杂浓度上升,La1-xHfxMnO3光吸收边出现红移,光学带隙减小.利用La3/4Ba1/4MnO3作为左右导线、La3/4Hf1/4MnO3作为中心层可以构建自旋阀器件,其费密能级处的磁电阻达到了~ (2.8×105) %,通过门电压调控中心层,磁电阻可达~ (5.1×105) %.研究结果可为后续设计新型自旋电子学器件提供理论参考.
Abstract:
LaMnO3 is an insulator with perovskite structure, which attracts the intense attention due to its promising properties. However, the previous studies mainly focused on the p-type doping of LaMnO3, while the n-type doping is under investigated. The effects of doping with various concentrations on the lattice structure, energy band and optical absorption of La1-xHfxMnO3, as well as the spin valve device consisted of La1-xHfxMnO3 scattering region sandwiched by two Ba doped LaMnO3 probes, are studied by the first-principles calculations based on the density functional theory. The results show that the antiferromagnetic or ferrimagnetic structure rather than the ferromagnetic structure is the ground state for La1-xHfxMnO3. Hf elements exist in La1-xHfxMnO3 as stable Hf 4+ ions, showing the properties of n-type doping. When the HF doping concentration x is small (i.e. x ≤ 0.031), the bandgap of La1-xHfxMnO3 is close to that of the undoped intrinsic phase LaMnO3, and an isolated impurity level due to Hf doping is formed in the bandgap. The optical absorption spectrum of La1-xHfxMnO3 shows that its optical absorption edge appears a red shift and the optical bandgap decreases with the increase of x. Meanwhile, the spin valve device composed of La3/4Ba1/4MnO3 as the left and right electrodes and La3/4Hf1/4MnO3 as the center layers is calculated, and the magnetoresistance near the Fermi level reaches about ~ (2.8 × 105)%. Through the gate voltage manipulation, the magnetoresistance can reach up to ~ (5.1 × 105)%. Our work provides a theoretical guideline for design of novel spintronic devices.

参考文献/References:

[1] GONG Sai, LIU Banggui. Electronic energy gaps and optical properties of LaMnO3 [J]. Physics Letters A, 2011, 375(12): 1477-1480.
[2] 耿滔,庄松林.掺杂型锰氧化物La1-xSrxMnO3的电子结构研究[J].上海理工大学学报,2008,2:103-106.
GENG Tao, ZHUANG Songlin. Effects of lattice on electronic structures of La1-xSrxMnO3 [J]. Journal of University of Shanghai for Science and Technology, 2008, 2: 103-106.(in Chinese)
[3] 徐胜,朱自猛,顾艳妮,等.Nb掺杂导致LaMnO3绝缘体-金属转变的第一性原理研究[J].原子与分子物理学报,2018,35(5):834-838.
XU Sheng, ZHU Zimeng, GU Yanni, et al. First-principles investigation on insulator-metal transition in LaMnO3 induced by Nb doping [J]. Journal of Atomic and Molecular Physics, 2018, 35(5): 834-838.(in Chinese)
[4] DIMRI M C, KHANDURI H, STERN R. Effects of aliovalent dopants in LaMnO3: magnetic, structural and transport properties [J]. Journal of Magnetism and Magnetic Materials, 2021, 536: 168111.
[5] MOHANTY S, SHARMA R, ROUT S K, et al. Evidence of structural and two magnetic phase transitions in Cu doped La2FeMnO6 double perovskites [J]. Journal of Alloys and Compounds, 2022, 918: 165694.
[6] PAYNE J A, BRYANT C T, YAVERA R M, et al. Doping dependent electronic and magnetic ordering in mixed-valent La1-xSrxMnO3 thin films [J]. Materials Research Express, 2022, 9(1): 016101.
[7] RAO S P, BABUK S. Structural change and insulator to metal transition of LaMnO3 by molybdenum substitution [J].Materials Chemistry and Physics, 2021, 272: 125021.
[8] WANG Ling, GAO Ju. Phase diagram and spin-glass phenomena in electron-doped La1-xHfxMnO3 (0.05≤x≤ 0.3) manganite oxides [J]. Journal of Applied Physics, 2011, 110(11): 113914.
[9] ZHU Xia, ZHAO Meng, GAO Ju, et al. Field effects on heterojunctions composed with electron-doped La1-xHfxMnO3 and Nb-SrTiO3 perovskites [J]. International Journal of Modern Physics B, 2017, 31(25): 1745008.
[10] PERDEW J P, BURKE K, ERNZERHOF M. Generalized gradient approximation made simple [J]. Physical Review Letters, 1996, 77(18): 3865-3868.
[11] KRESSE G, JOUBERT D. From ultrasoft pseudopotentials to the projector augmented-wave method [J]. Physical Review B, 1999, 59(3): 1758-1775.
[12] TAYLOR J, GUO Hong, WANG Jian. Ab initio modeling of quantumtransport properties of molecular electronic devices [J]. Physical Review B, 2001, 63: 245407.
[13] TAYLOR J, GUO Hong, WANG Jian. Ab initio modeling of opensystems: charge transfer, electron conduction, and molecularswitching of a C60 device [J]. Physical Review B, 2001, 63: 121104.
[14] HIMMETOGLU B, FLORIS A, GIRONCOLI S, et al. Hubbard-corrected DFT energy functionals: the LDA + U description of correlated systems [J]. International Journal of Quantum Chemistry, 2014, 114: 14-49.
[15] LIECHTENSTEIN A I, ZAANEN J. Density-functional theory and strong interactions: Orbital ordering in Mott-Hubbard insulators [J]. Physical Review B, 1995, 52(8): R5467.
[16] DUDAREV S L, BOTTON G A, SAVRASOV S Y, et al. Electron-energy-loss spectra and the structural stability of nickel oxide: an LSDA + U study [J]. Physical Review B, 1998, 57(3): 1505-1509.
[17] VAUGIER L, JIANG Hong, BIERMANN S. Hubbard U and Hund exchange J in transition metal oxides: screening versus localization trends from constrained random phase approximation [J]. Physical Review B, 2012, 86: 165105.
[18] ELEMANS J B A A, VAN LAAR B, VAN DER VEEN K R, et al. The crystallographic and magnetic structures of La1-xBaxMn1-xMexO3 (Me = Mn or Ti) [J]. Journal of Solid State Chemistry, 1971, 3(2): 238-242.
[19] WANG Zhenzhen, An Qichang, MENG Meng, et al. Effect of a-site cation ordering on the electrical and magnetic properties of manganite films [J]. Physica Status Solid B, 2022, 259: 2100564.
[20] HE Dafang, DU Xue, LIU Yuqing, et al. Electronic, magnetic and optical properties of double perovskite Sr2CuIrO6 [J]. The European Physical Journal Plus, 2021, 136: 82.
[21] MAHAPATRA A, MAHAPATRA S, SAHU R, et al. Preparation and optical characterization of LaMnO3 thin films by sol-gel technique [C]// Processing and Characterization of Materials. Singapore: Springer, 2021: 157-164.
[22] ZHOU Min, JIN Hao, XING Yanxia. In-plane dual-gated spin-valve device based on the zigzag graphene nanoribbon [J]. Physical Review Applied, 2020, 13: 044006.
[23] SILVA P V, FADEL M, MEUNIER V, et al. Electronic and magnetic properties of tripentaphene nanoribbons [J]. Physical Review Materials, 2022, 6(6): 066002.
[24] LI Jianwei, WANG Bin, XU Fuming, et al. Spin-dependent Seebeck effects in graphene-based molecular junctions [J]. Physical Review B, 2016, 93: 195426.

相似文献/References:

[1]余陨金,卫亚东,万浪辉.碳链参数泵的从头计算[J].深圳大学学报理工版,2007,24(3):313.
 YU Yun-jin,WEI Ya-dong,and WAN Lang-hui.Ab initio study of carbon chain parametric pump[J].Journal of Shenzhen University Science and Engineering,2007,24(5):313.
[2]武红磊,郑瑞生,孟姝,等.碳硅共掺氮化铝的p型掺杂效率研究[J].深圳大学学报理工版,2011,28(No.2(095-188)):109.
 WU Hong-lei,ZHENG Rui-sheng,MENG Shu,et al.Research on p-type doping efficiency in C∶Si codoped AlN[J].Journal of Shenzhen University Science and Engineering,2011,28(5):109.
[3]万浪辉,余陨金,卫亚东.电导涨落的自动图形算法及应用[J].深圳大学学报理工版,2011,28(No.4(283-376)):330.
 WAN Lang-hui,YU Yun-jin,and WEI Ya-dong.Automatic diagram calculation method and its applications for the fluctuations of conductance[J].Journal of Shenzhen University Science and Engineering,2011,28(5):330.
[4]张龙,万浪辉,许富明,等.黑磷纳米带电子结构的调控[J].深圳大学学报理工版,2015,32(4):343.[doi:10.3724/SP.J.1249.2015.04343]
 Zhang Long,Wan Langhui,Xu Fuming,et al.Modulation of electronic structure of phosphorene nanoribbon[J].Journal of Shenzhen University Science and Engineering,2015,32(5):343.[doi:10.3724/SP.J.1249.2015.04343]

备注/Memo

备注/Memo:
Received: 2022- 05-31; Accepted: 2022-07-20; Online (CNKI): 2022-07-27
Foundation: Natural Science and Technology Plan Foundation of Shenzhen (JCYJ20190808152801642); National Natural Science Foundation of China (12034014)
Corresponding author: Professor WANG Jian. E-mail: jianwang@hku.hk; Professor WEI Yadong. E-mail: ywei@szu.edu.cn
Citation: LV Shuyu, LI Jianwei, JIN Hao, et al. First-principles study on Hf doped LaMnO3 [J]. Journal of Shenzhen University Science and Engineering, 2022, 39(5): 489-496.(in Chinese)
基金项目:深圳市科技研发资金资助项目(JCYJ20190808152801642);国家自然科学基金资助项目(12034014)
作者简介:吕书宇(1997—),深圳大学硕士研究生.研究方向:凝聚态物理.E-mail: 1900451005@email.szu.edu.cn
引文:吕书宇,李建伟,金浩,等.Hf掺杂LaMnO3的第一性原理研究[J].深圳大学学报理工版,2022,39(5):489-496.
更新日期/Last Update: 2022-09-30