Mn掺杂LiNbO3结构ZnTiO3的磁性和光电性质的第一性原理研究

人工晶体学报 ›› 2021, Vol. 50 ›› Issue (1): 38-42.

Mn掺杂LiNbO₃结构ZnTiO₃的磁性和光电性质的第一性原理研究

苏锟仁, 梁一机, 林尔庆, 王国, 徐祥福, 陈星源, 赖国霞

广东石油化工学院理学院,物理实验教学中心,茂名 525000

收稿日期:2020-05-25 出版日期:2021-01-15 发布日期:2021-03-01
通讯作者: 赖国霞,实验师。E-mail:85laiguoxia@163.com
作者简介:苏锟仁(1999—),男,广东省人。E-mail:sukunren@163.com
基金资助:
国家自然科学基金(11547201);广东省自然科学基金(2019A1515011914)

First-Principles Study on the Magnetic and Photoelectric Properties of Mn-Doped ZnTiO₃ with LiNbO₃ Strcture

SU Kunren, LIANG Yiji, LIN Erqing, WANG Guo, XU Xiangfu, CHEN Xingyuan, LAI Guoxia

Physics Experiment Teaching Center, College of Science, Guangdong University of Petrochemical Technology, Maoming 525000, China

Received:2020-05-25 Online:2021-01-15 Published:2021-03-01

摘要/Abstract

摘要： 采用密度泛函理论计算了Mn掺杂LiNbO₃结构的ZnTiO₃(LN-ZnTiO₃)的磁性和光电性质。计算结果表明Mn掺杂LN-ZnTiO₃倾向占据Zn位,形成稳定的3d⁵电子构型。Mn替代Zn位掺杂可以为LN-ZnTiO₃提供较大的局域磁矩,约为5 μB。同时在价带顶附近形成明显的Mn-3d和O-2p轨道的受主能级,降低了材料的带隙,促进可见光的吸收。在LN-ZnTiO₃中掺杂Mn可以同时实现较大的局域磁矩和p型半导体的特性,拓展了材料在磁学和可见光吸收领域的应用。

关键词: LN-ZnTiO₃, Mn掺杂, 磁性, 光电性质, 第一性原理

Abstract: The magnetic and photoelectric properties of Mn-doped LN-ZnTiO₃ were calculated through density functional theory. The calculated results show that Mn-doped LN-ZnTiO₃ tends to occupy the Zn site, which forms a stable 3d⁵ electronic configuration. Mn instead of Zn doping in LN-ZnTiO₃ can provide with a large local magnetic moment of about 5 μB. At the same time, an obvious acceptor energy level of Mn-3d and O-2p orbitals are formed near the top of the valence band, which reduces the band gap and promotes the absorption of visible light. Mn doping in LN-ZnTiO₃ could achieve a large local magnetic moment and the characteristics of p-type semiconductor, which expands the application of materials in magnetics and visible light absorption.

Key words: LN-ZnTiO₃, Mn doping, magnetic property, photoelectric property, first-principle

中图分类号:

O562.1

苏锟仁, 梁一机, 林尔庆, 王国, 徐祥福, 陈星源, 赖国霞. Mn掺杂LiNbO₃结构ZnTiO₃的磁性和光电性质的第一性原理研究[J]. 人工晶体学报, 2021, 50(1): 38-42.

SU Kunren, LIANG Yiji, LIN Erqing, WANG Guo, XU Xiangfu, CHEN Xingyuan, LAI Guoxia. First-Principles Study on the Magnetic and Photoelectric Properties of Mn-Doped ZnTiO₃ with LiNbO₃ Strcture[J]. JOURNAL OF SYNTHETIC CRYSTALS, 2021, 50(1): 38-42.

参考文献

[1] CAMMARATA A, ZHANG W, HALASYAMANI P S, et al. Microscopic origins of optical second harmonic generation in noncentrosymmetric-nonpolar materials[J]. Chem Mater, 2014, 26(19):5773-5781.
[2] HALASYAMANI P S, POEPPELMEIER K R. Noncentrosymmetric oxides[J]. Chem Mater, 1998, 10(10): 2753-2769.
[3] NAVROTSKY A. Energetics and crystal chemical systematics among ilmenite, lithium niobate, and perovskite structures[J]. Chem Mater, 1998, 10(10): 2787-2793.
[4] INAGUMA Y, YOSHIDA M, TSUCHIYA T, et al. High-pressure synthesis of novel lithium niobate-type oxides[C]. J Phys Conf Ser IOP Publishing, 2010, 215(1): 012131.
[5] INAGUMA Y, AIMI A, SHIRAKO Y, et al. High-pressure synthesis, crystal structure, and phase stability relations of a LiNbO₃-type polar titanate ZnTiO₃ and its reinforced polarity by the second-order Jahn-Teller effect[J]. J Am Chem Soc, 2014, 136(7): 2748-2756.
[6] RUIZ-FUERTES J, WINKLER B, BERNERT T, et al. Ferroelectric soft mode of polar ZnTiO₃ investigated by Raman spectroscopy at high pressure[J]. Phys Rev B, 2015, 91(21): 214110.
[7] ZHANG J, XU B, WANG Y S, et al. First-principles investigation of the ferroelectric, piezoelectric and nonlinear optical properties of LiNbO₃-type ZnTiO₃[J]. Sci Rep, 2019, 9(1):17632.
[8] LI X, XIONG J, HUANG J, et al. Novel g-C₃N₄/h′ ZnTiO₃-a′ TiO₂ direct Z-scheme heterojunction with significantly enhanced visible-light photocatalytic activity[J]. J Alloys Compd, 2019, 774: 768-778.
[9] PHANI A R, PASSACANTANDO M, SANTUCCI S. Synthesis of nanocrystalline ZnTiO₃ perovskite thin films by sol-gel process assisted by microwave irradiation[J]. J Phys Chem Solids, 2007, 68(3): 317-323.
[10] YE C, PAN S S, TENG X M, et al. Preparation and optical properties of nanocrystalline thin films in the ZnO-TiO₂ system[J]. Appl Phys A, 2008, 90(2): 375-378.
[11] YAN Y, GAO H, TIAN J, et al. Ferromagnetic Enhancement in ZnTiO₃ films induced by Co doping[J]. Ceram Int, 2019, 45(9): 11309-11315.
[12] WATTANAWIKKAM C, KANSAARD T, PECHARAPA W, et al. X-ray absorption spectroscopy analysis and photocatalytic behavior of ZnTiO₃ nanoparticles doped with Co and Mn synthesized by sonochemical method[J]. Appl Surf Sci, 2019: 169-176
[13] KRESSE G, FURTHMÜLLER J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set[J]. Phys Rev B, 1996, 54(16): 11169.
[14] PERDEW J P, BURKE K, ERNZERHOF M. Generalized gradient approximation made simple[J]. Phys Rev Lett, 1996, 77(18): 3865.
[15] 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]. Phys Rev B, 1998, 57(3): 1505.
[16] EDERER C, SPALDIN N A. Origin of ferroelectricity in the multiferroic barium fluorides BaMF₄: a first principles study[J]. P Phys Rev B, 2006, 74(2):024102.
[17] EDERER C, HARRIS T, ROMAN KOVÁCIK. Mechanism of ferroelectric instabilities in non-d⁰ perovskites: LaCrO₃ versus CaMnO₃[J]. Phys Rev B, 2011, 83(5):054110.
[18] BECKE A D, JOHNSON E R. A simple effective potential for exchange [J]. J Chem Phys, 2006, 124(22):221101.
[19] TRAN F, BLAHA P. Accurate band gaps of semiconductors and insulators with a semilocal exchange-correlation potential [J]. Phys Rev Lett, 2009, 102(22): 226401.
[20] SHI J, GUO L. ABO₃-based photocatalysts for water splitting[J]. Progress in Natural Science: Materials International, 2012, 22(6): 592-615.
[21] YUN J N, YIN T, ZHANG Z Y. First-principles calculation of the electronic structure of SrTiO₃[C]. Advanced Materials Research. Trans Tech Publications Ltd, 2013, 750: 1199-1202.

Mn掺杂LiNbO₃结构ZnTiO₃的磁性和光电性质的第一性原理研究

First-Principles Study on the Magnetic and Photoelectric Properties of Mn-Doped ZnTiO₃ with LiNbO₃ Strcture

PDF (PC)

可视化

摘要/Abstract

引用本文

使用本文

参考文献

相关文章 15

编辑推荐

Metrics

本文评价

[1]	刘涵, 高蕾, 薛宇飞, 叶宇娇, 曾春华. 新型二维铜族硫族化合物的研究进展[J]. 人工晶体学报, 2022, 51(8): 1493-1510.
[2]	罗东, 贾伟, 王英民, 戴鑫, 贾志刚, 董海亮, 李天保, 王利忠, 许并社. p型4H-SiC单晶衬底表征及第一性原理计算[J]. 人工晶体学报, 2022, 51(7): 1169-1176.
[3]	王姝予, 李天微, 郝莹, 马颖, 刘鹏, 徐英起, 顾文梅. 不同浓度Nb掺杂ZnO第一性原理研究[J]. 人工晶体学报, 2022, 51(7): 1194-1201.
[4]	潘多桥, 庞国旺, 刘晨曦, 史蕾倩, 张丽丽, 雷博程, 赵旭才, 黄以能. 双轴应变对g-ZnO/WS₂异质结电子结构及光学性质影响的第一性原理计算[J]. 人工晶体学报, 2022, 51(7): 1202-1211.
[5]	徐艳, 崔磊, 李新星, 吉玉如, 王楠, 王宣, 王肖阳, 高文康. 萘基二膦酸钴配合物的合成、晶体结构和磁性质[J]. 人工晶体学报, 2022, 51(7): 1233-1240.
[6]	贾维海, 杨昆, 王智, 周庭艳, 黄海深, 吴波. 完全Heusler合金Cr₂ZrSb/Sc₂FeSn(100)异质结的结构、电磁特性及电子性质[J]. 人工晶体学报, 2022, 51(6): 1020-1027.
[7]	简小刚, 彭薪颖, 杨天, 胡吉博, 尹明睿. Ti、V、Ni、Mo对CVD金刚石涂层形核影响[J]. 人工晶体学报, 2022, 51(5): 933-940.
[8]	张国欣, 宁博, 赵杨, 刘绍祥, 石轩, 赵洪泉. SnS_xSe_2-x单晶纳米片的可控制备与表征[J]. 人工晶体学报, 2022, 51(4): 611-619.
[9]	庞国旺, 刘晨曦, 潘多桥, 史蕾倩, 张丽丽, 雷博程, 赵旭才, 黄以能, 汤哲. 非金属元素(F, S, Se, Te)掺杂对ZnO/graphene肖特基界面电荷及肖特基调控的理论研究[J]. 人工晶体学报, 2022, 51(4): 628-636.
[10]	宁博, 张国欣, 闫冰, 赵杨, 石轩, 赵洪泉. Y掺杂WS₂二维材料的第一性原理研究[J]. 人工晶体学报, 2022, 51(4): 643-651.
[11]	熊启杭, 岑伟富, 吕林, 杨吟野. 翘曲度对锗烯的电子结构及光学性质的影响[J]. 人工晶体学报, 2022, 51(4): 652-659.
[12]	刘晨曦, 潘多桥, 庞国旺, 史蕾倩, 张丽丽, 雷博程, 赵旭才, 黄以能. X/g-C₃N₄(X=g-C₃N₄、AlN及GaN)异质结光催化活性的理论研究[J]. 人工晶体学报, 2022, 51(3): 450-458.
[13]	梁志华, 谭秋红, 王前进, 刘应开. GeS/MoS₂异质结电子结构及光学性能的第一性原理研究[J]. 人工晶体学报, 2022, 51(3): 459-470.
[14]	熊明姚, 张锐, 文杜林, 苏欣. Ag,O共掺实现p型氮化铝纳米管电子结构的第一性原理研究[J]. 人工晶体学报, 2022, 51(3): 471-476.
[15]	邓斐然, 徐敏, 苗峰, 黄毅, 冯世全, 宋明泽, 肖晨达, 林园园, 李慧敏. Ti₃(Zn_xAl_1-x)C₂固溶体热学、电学和力学性质的理论研究[J]. 人工晶体学报, 2022, 51(3): 477-484.