Journal of Synthetic Crystals, Volume. 50, Issue 1, 38(2021)

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, and LAI Guoxia
Author Affiliations
  • [in Chinese]
  • show less
    References(21)

    [1] [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] [2] HALASYAMANI P S, POEPPELMEIER K R. Noncentrosymmetric oxides[J]. Chem Mater, 1998, 10(10): 2753-2769.

    [3] [3] NAVROTSKY A. Energetics and crystal chemical systematics among ilmenite, lithium niobate, and perovskite structures[J]. Chem Mater, 1998, 10(10): 2787-2793.

    [4] [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] [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] [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] [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] [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] [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] [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] [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] [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] [13] KRESSE G, FURTHMLLER 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] [14] PERDEW J P, BURKE K, ERNZERHOF M. Generalized gradient approximation made simple[J]. Phys Rev Lett, 1996, 77(18): 3865.

    [15] [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] [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] [17] EDERER C, HARRIS T, ROMAN KOVCIK. Mechanism of ferroelectric instabilities in non-d0 perovskites: LaCrO3 versus CaMnO3[J]. Phys Rev B, 2011, 83(5): 054110.

    [18] [18] BECKE A D, JOHNSON E R. A simple effective potential for exchange [J]. J Chem Phys, 2006, 124(22): 221101.

    [19] [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] [20] SHI J, GUO L. ABO3-based photocatalysts for water splitting[J]. Progress in Natural Science: Materials International, 2012, 22(6): 592-615.

    [21] [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.

    Tools

    Get Citation

    Copy Citation Text

    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

    Download Citation

    EndNote(RIS)BibTexPlain Text
    Save article for my favorites
    Paper Information

    Category:

    Received: May. 25, 2020

    Accepted: --

    Published Online: Apr. 15, 2021

    The Author Email: Kunren SU (sukunren@163.com)

    DOI:

    CSTR:32186.14.

    Topics