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Nb5+掺杂钛酸锶结构与性能的第一性原理研究

龚凌云 张萍 陈倩 楼志豪 许杰 高峰

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Nb5+掺杂钛酸锶结构与性能的第一性原理研究

龚凌云, 张萍, 陈倩, 楼志豪, 许杰, 高峰

First principles study of structure and property of Nb5+-doped SrTiO3

Gong Ling-Yun, Zhang Ping, Chen qian, Lou Zhi-Hao, Xu Jie, Gao Feng
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  • 本文选取SrTiO3材料进行B位Nb5+离子掺杂改性, 采用第一性原理计算了不同含量(0%, 12.5%和25%)Nb5+掺杂SrTiO3的电子结构、光学、力学和热学性质. 结果表明, 当Nb5+掺杂浓度上升, 材料晶胞参数增大; Nb5+掺杂后SrTiO3由间接带隙化合物转变为直接带隙化合物, Nb5+掺杂使材料反射系数、吸收系数、能量损耗下降、脆性降低, 当Nb5+掺杂浓度上升, 材料体弹性模量不变, 剪切模量与杨氏模量减小, 泊松比增大, 德拜温度降低, 晶格热导率与理论最低晶格热导率减小.
    The modification of SrTiO3 materials by doping Nb5+ ions in B-site is studied through using the first-principles method to calculate the electronic structure, optical properties, mechanical properties and thermal properties at different Nb5+ doping concentrations. The calculation results show that as the doping content of Nb5+ increases, the lattice parameters increase. After being doped with Nb5+, SrTiO3 changes from an indirect band gap compound into a direct band gap compound. Doping Nb5+ can reduce the reflection coefficient, absorption coefficient, and energy loss of SrTiO3 material, which can be used to modify its optical properties. Additionally, the brittleness of SrTiO3 material is improved through doping Nb5+. As the doping content of Nb5+ increases, the elastic modulus of the material hardly changes, the shear modulus and Young's modulus decrease, the Poisson's ratio increases, and the Debye temperature decreases, and both the lattice thermal conductivity and the theoretical minimum lattice thermal conductivity decrease as well.
      通信作者: 高峰, gaofeng@nwpu.edu.cn
    • 基金项目: 国家自然科学基金(批准号: 51672219)和陕西省重点研发计划国际合作项目(2020KW-032)资助的课题
      Corresponding author: Gao Feng, gaofeng@nwpu.edu.cn
    • Funds: Project supported by the National Natural Science Foundation of China (Grant No. 51672219) and International Cooperation Project of Key R&D Plan of Shaanxi Province, China(Grant No. 2020KW-032)
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    李守委 2015 硕士学位论文 (哈尔滨: 哈尔滨工业大学)

    Li S W 2015 M. Dissertation (Harbin: Harbin Institute of Technology) (in Chinese)

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    Jing P P, Lan W, Su Q, Xie E Q 2015 Beilstein J. Nanotechnol. 6 1281Google Scholar

    [4]

    Zhang T F, Tang X G, Xiang Q, Jiang Y P 2018 J. Alloys Compd. 730 516Google Scholar

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    Blennow P, Hagen A, HansenK K, Wallenberg L R, Mogensen M 2008 Solid State Ion. 179 2047Google Scholar

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    Gerblinger J, Meixner H 1991 Sens. Actuators B Chem. 4 99Google Scholar

    [7]

    Ham Y S, Koh J H 2009 Ferroelectrics 382 85Google Scholar

    [8]

    Nakano Y, Ichinose N 1990 J. Mater. Res. 5 2910Google Scholar

    [9]

    Iwashina K, Kudo A 2011 J. Am. Chem. Soc. 133 13272Google Scholar

    [10]

    Rheinheimer W, Bäurer M, Handwerker C A, Blendell J E, Hoffmann M J 2015 Acta Mater. 95 111Google Scholar

    [11]

    王欣 2017 硕士学位论文 (西安: 西安理工大学)

    Wang X 2017 M. S. Thesis (Xi'an: Xi'an University of Technology) (in Chinese)

    [12]

    常亮亮 2014 材料开发与应用 29 89

    Chang L L 2014 Development and Application of Materials 29 89

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    Ohta S, Ohta H, Koumoto K 2006 J. Ceram. Soc. Japan 114 102Google Scholar

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    Tomio T, Miki H, Tabata H, Kawai T, Kawai S 1994 J. Appl. Phys. 76 5886Google Scholar

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    Bakhshi H, Sarraf M R, Yourdkhania A, AbdelNabi A A, Mozharivskyj Y 2020 Ceram. Int. 46 3224Google Scholar

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    Benrekia A R, Benkhettou N, Nassour A, Driz M, Sahnoun M, Lebèguec S 2012 Phys. Rev., B Condens. Matter 407 2632Google Scholar

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    Ghebouli B, Ghebouli M A, Chihi T, Fatmi M, Boucetta S, Reffas M 2009 Solid State Commun. 149 2244Google Scholar

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    贠江妮 2010 博士学位论文 (西安: 西北大学)

    Yun J N 2010 Ph. D. Dissertation (Xi'an: Northwest University) (in Chinese)

    [19]

    Guo X G, Chen X S, Lu W 2003 Solid State Commun. 126 441Google Scholar

    [20]

    Eglitis R I, Kotomin E A 2010 Phys. B:Condens. Matter 405 3164Google Scholar

    [21]

    Nishiyama J, Kanehara K, Takeda H, Tsurumi T, Hoshina T 2019 J. Ceram. Soc. Japan 127 357Google Scholar

    [22]

    Guo X G, Chen X, Sun Y L, Sun L Z, Zhou X H, Lu W 2003 Phys. Lett. A 317 501Google Scholar

    [23]

    Blöchl P E, Jepsen O, Andersen O K 1994 Phys. Rev. B:Condens. Matter 49 16223Google Scholar

    [24]

    Kohn W, Sham L J 1965 Phys. Rev. A 140 A1133Google Scholar

    [25]

    Benthem K V, Elsässer C, French R H 2001 J. Appl. Phys. 90 6156Google Scholar

    [26]

    陈敏强, 李廷鱼, 王开鹰, 胡杰, 李朋伟, 胡文秀, 李刚 2017 固体电子学研究与进展 37 316

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    [27]

    Chen Q, Gao F, Xu J, Cao S Y, Guo Y T, Cheng G H 2019 Ceram. Int. 45 9967Google Scholar

    [28]

    Kato H, Kudo A 2002 J. Phys. Chem. B 106 5029Google Scholar

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    侯清玉, 吕致远, 赵春旺 2015 物理学报 64 017201Google Scholar

    Hou Q Y, Lv Z Y, Zhao C W 2015 Acta Phys. Sin. 64 017201Google Scholar

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    Kumar A, Dho J 2013 Curr. Appl. Phys. 13 768Google Scholar

    [31]

    刘娜娜, 宋仁伯, 孙翰英, 杜大伟 2008 物理学报 57 7145Google Scholar

    Liu N N, Song R B, Sun H Y, Du D W 2008 Acta Phys. Sin. 57 7145Google Scholar

    [32]

    Piskunov S, Heifets E, Eglitis R I, Borstel G 2004 Comput. Mater. Sci. 29 165

    [33]

    项建英, 黄继华, 陈树海, 梁文建, 赵兴科, 张华 2012 航空材料学报 32 1Google Scholar

    Xiang J Y, Huang J H, Chen H S, Liang W J, Zhao X K, Zhang H 2012 J Aeron. Mater. 32 1Google Scholar

    [34]

    Pugh S F 1954 Philos. Mag. 45 823Google Scholar

    [35]

    Xiang H M, Feng Z H, Li Z P, Zhou Y C 2017 J. Eur. Ceram. Soc. 37 2491

    [36]

    Wan C L, Pan W, Xu Q, Qin Y X, Wang J D, Qu Z X, Fang M H 2006 Phys. Rev. B 74 144

    [37]

    Slack G A 1973 J. Phys. Chem. Solids. 34 321Google Scholar

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    Clarke D R 2003 Surf. Coat. Technol. 163-164 67

    [39]

    Zhang B Y, Wang J, Zou T, Zhang S, Yaer X B, Ding N, Liu C Y, Miao L, Li Y, Wu Y 2015 J. Mater. Chem. C 3 11406Google Scholar

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    Okhay O, Zlotnik S, Xie W, Orlinski K, Gallo M J, Otero G, Fernandes A, Pawlak D, Weidenkaff A, Tkach A 2019 Carbon 143 215Google Scholar

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  • 图 1  晶胞结构 (a) SrTiO3; (b) SrTi0.875Nb0.125O3; (c) SrTi0.75Nb0.25O3

    Fig. 1.  Cell structure: (a) SrTiO3; (b) SrTi0.875Nb0.125O3; (c) SrTi0.75Nb0.25O3.

    图 2  能带结构图 (a) SrTiO3; (b) SrTi0.875Nb0.125O3; (c) SrTi0.75Nb0.25O3

    Fig. 2.  Band structure: (a) SrTiO3; (b) SrTi0.875Nb0.125O3; (c) SrTi0.75Nb0.25O3.

    图 3  态密度图 (a) SrTiO3; (b) SrTi0.875Nb0.125O3; (c) SrTi0.75Nb0.25O3

    Fig. 3.  Density of states: (a) SrTiO3; (b) SrTi0.875Nb0.125O3; (c) SrTi0.75Nb0.25O3.

    图 4  SrTiO3, SrTi0.875Nb0.125O3, SrTi0.75Nb0.25O3的光学性质 (a) 介电常数实部与虚部; (b)折射系数与消光系数

    Fig. 4.  Optical properties of SrTiO3, SrTi0.875Nb0.125O3, SrTi0.75Nb0.25O3: (a) Real and imaginary part of the dielectric function; (b) refraction coefficient and extinction coefficient.

    图 5  SrTiO3, SrTi0.875Nb0.125O3, SrTi0.75Nb0.25O3的吸收系数与 (a)能量和 (b)波长的关系图

    Fig. 5.  Relationship between absorption coefficients of SrTiO3, SrTi0.875Nb0.125O3, SrTi0.75Nb0.25O3 and (a) energy; (b) wavelength.

    图 6  SrTiO3, SrTi0.875Nb0.125O3, SrTi0.75Nb0.25O3的光学性质 (a)反射系数; (b)能量损失谱

    Fig. 6.  Optical properties of SrTiO3, SrTi0.875Nb0.125O3 and SrTi0.75Nb0.25O3 (a) Reflection coefficient; (b) energy loss spectrum.

    图 7  SrTiO3, SrTi0.875Nb0.125O3, SrTi0.75Nb0.25O3的热导率 (a) κslack; (b) κmin

    Fig. 7.  Thermal conductivity of SrTiO3, SrTi0.875Nb0.125O3, SrTi0.75Nb0.25O3: (a) κslack; (b) κmin.

    表 1  SrTi1–xNbxO3晶胞参数(a = b = c, 单位: nm)

    Table 1.  Cell parameters of SrTi1–xNbxO3 (a = b = c, unit: nm).

    GGA(380 V)Experimental resultsError
    (380 eV)/%
    SrTiO30.39390.3905 (PDF 84-0444)0.87
    SrTi0.875Nb0.125O30.39570.3950[14]0.18
    SrTi0.75Nb0.25O30.39720.3980[14]–0.20
    下载: 导出CSV

    表 2  SrTi1–xNbxO3弹性刚度张量 (单位: GPa)

    Table 2.  Elastic constants (Unit: GPa) of SrTi1–xNbxO3.

    SrTiO3 (Caculation)[16]SrTiO3 (Experiment)[32]SrTiO3SrTi0.875Nb0.125O3SrTi0.75Nb0.25O3
    C11318.6317.0311.1299.1306.3
    C1299.3102.597.2105.9122.9
    C44109.8123.5109.499.479.3
    下载: 导出CSV

    表 3  SrTi1–xNbxO3力学性能参数

    Table 3.  Mechanical property parameters of SrTi1–xNbxO3.

    ParametersSymbelSrTiO3SrTi0.875Nb0.125O3SrTi0.75Nb0.25O3
    Bulk elastic modulus/GPaB168.8169.7166.0
    Shear modulus/GPaG108.3100.878.3
    G/B/0.640.590.47
    Young's modulus/GPaE267.7252.4202.9
    Poisson's ratio/(m·s–1)σ0.2360.2520.296
    下载: 导出CSV

    表 4  SrTi1–xNbxO3的声速和德拜温度

    Table 4.  Calculated sound velocity and Debye temperature of SrTi1–xNbxO3.

    ParametersSymbelSrTiO3SrTi0.875Nb0.125O3SrTi0.75Nb0.25O3
    Compression wave velocity/(m·s–1)vp7916.57745.67241.4
    Shear wave velocity/(m·s–1)vs4655.34460.23897.8
    Average wave velocity/(m·s–1)vm4876.24694.34351.6
    Debye temperature/KΘD630.7603.9557.7
    下载: 导出CSV
  • [1]

    Huang W, Nechache R, Li S, Chaker M, Rosei F 2016 Am. Ceram. Soc. 99 226Google Scholar

    [2]

    李守委 2015 硕士学位论文 (哈尔滨: 哈尔滨工业大学)

    Li S W 2015 M. Dissertation (Harbin: Harbin Institute of Technology) (in Chinese)

    [3]

    Jing P P, Lan W, Su Q, Xie E Q 2015 Beilstein J. Nanotechnol. 6 1281Google Scholar

    [4]

    Zhang T F, Tang X G, Xiang Q, Jiang Y P 2018 J. Alloys Compd. 730 516Google Scholar

    [5]

    Blennow P, Hagen A, HansenK K, Wallenberg L R, Mogensen M 2008 Solid State Ion. 179 2047Google Scholar

    [6]

    Gerblinger J, Meixner H 1991 Sens. Actuators B Chem. 4 99Google Scholar

    [7]

    Ham Y S, Koh J H 2009 Ferroelectrics 382 85Google Scholar

    [8]

    Nakano Y, Ichinose N 1990 J. Mater. Res. 5 2910Google Scholar

    [9]

    Iwashina K, Kudo A 2011 J. Am. Chem. Soc. 133 13272Google Scholar

    [10]

    Rheinheimer W, Bäurer M, Handwerker C A, Blendell J E, Hoffmann M J 2015 Acta Mater. 95 111Google Scholar

    [11]

    王欣 2017 硕士学位论文 (西安: 西安理工大学)

    Wang X 2017 M. S. Thesis (Xi'an: Xi'an University of Technology) (in Chinese)

    [12]

    常亮亮 2014 材料开发与应用 29 89

    Chang L L 2014 Development and Application of Materials 29 89

    [13]

    Ohta S, Ohta H, Koumoto K 2006 J. Ceram. Soc. Japan 114 102Google Scholar

    [14]

    Tomio T, Miki H, Tabata H, Kawai T, Kawai S 1994 J. Appl. Phys. 76 5886Google Scholar

    [15]

    Bakhshi H, Sarraf M R, Yourdkhania A, AbdelNabi A A, Mozharivskyj Y 2020 Ceram. Int. 46 3224Google Scholar

    [16]

    Benrekia A R, Benkhettou N, Nassour A, Driz M, Sahnoun M, Lebèguec S 2012 Phys. Rev., B Condens. Matter 407 2632Google Scholar

    [17]

    Ghebouli B, Ghebouli M A, Chihi T, Fatmi M, Boucetta S, Reffas M 2009 Solid State Commun. 149 2244Google Scholar

    [18]

    贠江妮 2010 博士学位论文 (西安: 西北大学)

    Yun J N 2010 Ph. D. Dissertation (Xi'an: Northwest University) (in Chinese)

    [19]

    Guo X G, Chen X S, Lu W 2003 Solid State Commun. 126 441Google Scholar

    [20]

    Eglitis R I, Kotomin E A 2010 Phys. B:Condens. Matter 405 3164Google Scholar

    [21]

    Nishiyama J, Kanehara K, Takeda H, Tsurumi T, Hoshina T 2019 J. Ceram. Soc. Japan 127 357Google Scholar

    [22]

    Guo X G, Chen X, Sun Y L, Sun L Z, Zhou X H, Lu W 2003 Phys. Lett. A 317 501Google Scholar

    [23]

    Blöchl P E, Jepsen O, Andersen O K 1994 Phys. Rev. B:Condens. Matter 49 16223Google Scholar

    [24]

    Kohn W, Sham L J 1965 Phys. Rev. A 140 A1133Google Scholar

    [25]

    Benthem K V, Elsässer C, French R H 2001 J. Appl. Phys. 90 6156Google Scholar

    [26]

    陈敏强, 李廷鱼, 王开鹰, 胡杰, 李朋伟, 胡文秀, 李刚 2017 固体电子学研究与进展 37 316

    Chen M Q, Li Y Y, Wang K Y, Hu J, Li P W, Hu W X, Li G 2017 Res. Prog. Solid State Electron. 37 316

    [27]

    Chen Q, Gao F, Xu J, Cao S Y, Guo Y T, Cheng G H 2019 Ceram. Int. 45 9967Google Scholar

    [28]

    Kato H, Kudo A 2002 J. Phys. Chem. B 106 5029Google Scholar

    [29]

    侯清玉, 吕致远, 赵春旺 2015 物理学报 64 017201Google Scholar

    Hou Q Y, Lv Z Y, Zhao C W 2015 Acta Phys. Sin. 64 017201Google Scholar

    [30]

    Kumar A, Dho J 2013 Curr. Appl. Phys. 13 768Google Scholar

    [31]

    刘娜娜, 宋仁伯, 孙翰英, 杜大伟 2008 物理学报 57 7145Google Scholar

    Liu N N, Song R B, Sun H Y, Du D W 2008 Acta Phys. Sin. 57 7145Google Scholar

    [32]

    Piskunov S, Heifets E, Eglitis R I, Borstel G 2004 Comput. Mater. Sci. 29 165

    [33]

    项建英, 黄继华, 陈树海, 梁文建, 赵兴科, 张华 2012 航空材料学报 32 1Google Scholar

    Xiang J Y, Huang J H, Chen H S, Liang W J, Zhao X K, Zhang H 2012 J Aeron. Mater. 32 1Google Scholar

    [34]

    Pugh S F 1954 Philos. Mag. 45 823Google Scholar

    [35]

    Xiang H M, Feng Z H, Li Z P, Zhou Y C 2017 J. Eur. Ceram. Soc. 37 2491

    [36]

    Wan C L, Pan W, Xu Q, Qin Y X, Wang J D, Qu Z X, Fang M H 2006 Phys. Rev. B 74 144

    [37]

    Slack G A 1973 J. Phys. Chem. Solids. 34 321Google Scholar

    [38]

    Clarke D R 2003 Surf. Coat. Technol. 163-164 67

    [39]

    Zhang B Y, Wang J, Zou T, Zhang S, Yaer X B, Ding N, Liu C Y, Miao L, Li Y, Wu Y 2015 J. Mater. Chem. C 3 11406Google Scholar

    [40]

    Okhay O, Zlotnik S, Xie W, Orlinski K, Gallo M J, Otero G, Fernandes A, Pawlak D, Weidenkaff A, Tkach A 2019 Carbon 143 215Google Scholar

    [41]

    Wang K, Wang J, Li Y, Zou T, Wang X H, Li J B, Cao Z, Shi W J, Year X 2018 Chin. Phys. B 27 121

    [42]

    Liu D, Zhang Y, Kang H, Li J L, Chen Z N, Wang T M 2018 J. Eur. Ceram. Soc. 38 807Google Scholar

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出版历程
  • 收稿日期:  2021-07-03
  • 修回日期:  2021-08-02
  • 上网日期:  2021-08-15
  • 刊出日期:  2021-11-20

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