J. Semicond. > 2015, Volume 36 > Issue 3 > 032002
|

SEMICONDUCTOR PHYSICS

Effect of uniaxial strain on the structural, electronic and elastic properties of orthorhombic BiMnO3

Yang Pei and Haibin Wu

+ Author Affiliations

 Corresponding author: Yang Pei, E-mail: ypei@semi.ac.cn

DOI: 10.1088/1674-4926/36/3/032002

PDF

Abstract: We study the elastic constants and electronic properties of orthorhombic BiMnO3 under uniaxial strain along the c-axis using the first-principles method. It is found that, beyond the range —0.025 < ε <0.055, the predicted stiffness constants cij cannot demand the Born stability criteria and the compliance constant s44 shows abrupt changes, which accompany phase transition. In addition, the results for magnetism moments and polycrystalline properties are also reported. Additionally, under compressive strain, a band gap transition from the indirect to the direct occurs within -0.019 < ε < -0.018. Furthermore, the response of the band gap of orthorhombic BiMnO3 to uniaxial strain is studied.

Key words: uniaxial strain, orthorhombic BiMnO3, first principle calculation, BiMnO3



[1]
[2]
[3]
[4]
[5]
[6]
[7]
[8]
[9]
[10]
[11]
[12]
[13]
[14]
[15]
[16]
[17]
[18]
[19]
[20]
[21]
[22]
[23]
[24]
[25]
[26]
[27]
[28]
[29]
[30]
[31]
[32]
[33]
[34]
[35]
[36]
[37]
[38]
[39]
[40]
Fig. 1.  (Color online) Structure of orthorhombic BiMnO$_{3}$; oxygen atoms at the orbit surface of the MnO$_{6}$ octahedra are labeled as O1 (O2), while the one at the top of the MnO$_{6}$ octahedra is labeled as O3.

DownLoad: Full-Size Img PowerPoint
Fig. 2.  (Color online) (a) Stiffness constants $c_{ij}$ and (b) compliance constant $s_{44}$ of orthorhombic BiMnO$_{3}$ under uniaxial strain from $\varepsilon$ $=$ $-0.030$ to $\varepsilon$ $=$ 0.080.

DownLoad: Full-Size Img PowerPoint
Fig. 3.  Anisotropy ratios $A_{\rm B}$ and $A_{\rm G}$, $A^{\rm U}$ of orthorhombic BiMnO$_{3}$ under uniaxial strain $-0.025$ $<$ $\varepsilon$ $<$ 0.055.

DownLoad: Full-Size Img PowerPoint
Fig. 4.  (a)-(e) The band structures of orthorhombic BiMnO$_{3}$ under $\varepsilon$ $=$ $-0.025$, $-0.019$, 0, 0.030 and 0.055, respectively. The VBM and the CBM are marked by black dots. (f) Variation of strain energy and band gap of orthorhombic BiMnO$_{3}$ under uniaxial strain. The band gaps are calculated using both LDA $+$ U (triangles) and HSE06 (circles).

DownLoad: Full-Size Img PowerPoint
Fig. 5.  Average bond length of Mn-O and Bi-O.

DownLoad: Full-Size Img PowerPoint
Fig. 6.  (Color online) (a) Total density of states of orthorhombic BiMnO$_{3}$. (b)-(f) Partial density of states of orthorhombic BiMnO$_{3}$. The top of the valence band is set as zero.

DownLoad: Full-Size Img PowerPoint

Table 1.   Polycrystalline properties at equilibrium state, including elastic stiffness constant $c_{ij}$ (GPa), bulk modulus $B_{\rm H}$ (GPa), shear modulus $G_{\rm H}$ (GPa), $B_{\rm H}$/$G_{\rm H}$ ratio, Young's modulus $E$ (GPa), Poisson's ratio $\nu$ and elastic anisotropy $A^{\rm U}$.

DownLoad: CSV
DownLoad: CSV
DownLoad: CSV
[1]
[2]
[3]
[4]
[5]
[6]
[7]
[8]
[9]
[10]
[11]
[12]
[13]
[14]
[15]
[16]
[17]
[18]
[19]
[20]
[21]
[22]
[23]
[24]
[25]
[26]
[27]
[28]
[29]
[30]
[31]
[32]
[33]
[34]
[35]
[36]
[37]
[38]
[39]
[40]

    • Search

    Advanced Search >>

    GET CITATION

    shu

    Export: BibTex EndNote

    Article Metrics

    Article views: 2281 Times PDF downloads: 16 Times Cited by: 0 Times

    History

    Received: 17 August 2014 Revised: Online: Published: 01 March 2015

    Catalog

      Email This Article

      User name:
      Email:*请输入正确邮箱
      Code:*验证码错误
      Send
      Article Navigation >  Journal of Semiconductors  > 2015  >  36(3): 032002
      Yang Pei, Haibin Wu. Effect of uniaxial strain on the structural, electronic and elastic properties of orthorhombic BiMnO3[J]. Journal of Semiconductors, 2015, 36(3): 032002. doi: 10.1088/1674-4926/36/3/032002 ****Y Pei, H B Wu. Effect of uniaxial strain on the structural, electronic and elastic properties of orthorhombic BiMnO3[J]. J. Semicond., 2015, 36(3): 032002. doi: 10.1088/1674-4926/36/3/032002.
      Citation:
      Yang Pei, Haibin Wu. Effect of uniaxial strain on the structural, electronic and elastic properties of orthorhombic BiMnO3[J]. Journal of Semiconductors, 2015, 36(3): 032002. doi: 10.1088/1674-4926/36/3/032002 ****
      Y Pei, H B Wu. Effect of uniaxial strain on the structural, electronic and elastic properties of orthorhombic BiMnO3[J]. J. Semicond., 2015, 36(3): 032002. doi: 10.1088/1674-4926/36/3/032002.
      shu

      Effect of uniaxial strain on the structural, electronic and elastic properties of orthorhombic BiMnO3

      DOI: 10.1088/1674-4926/36/3/032002

      • State Key Laboratory of Superlattices and Microstructures, Institute of Semiconductors, Chinese Academy of Sciences, Beijing 100083, China

      More Information
      • Corresponding author: E-mail: ypei@semi.ac.cn
      • Received Date: 2014-08-17
      • Accepted Date: 2014-10-09
      • Published Date: 2015-01-25

      Catalog

        Journal of Semiconductors © 2017 All Rights Reserved   京ICP备05085259号-2

        /

        DownLoad:  Full-Size Img  PowerPoint
        Return
        Return