Advertisement

Pressure-induced phase transitions, electronic, elastic and vibrational properties of zinc oxide under high pressure

  • Cihan KürkçüEmail author
  • Ziya Merdan
  • Çağatay Yamçıçıer
Original Paper
  • 51 Downloads

Abstract

In this work, the crystal structure of the ZnO was studied under high hydrostatic pressure using ab initio calculations. Pressure–volume relationships and structural transitions in ZnO were investigated using Siesta method. A first-order transition from the hexagonal wurtzite (B4) structure with space group \( P6_{3} mc \) to the cubic NaCl (B1) structure with space group \( Fm\bar{3}m \) was successfully observed. A transition was also observed from \( Fm\bar{3}m \) to another cubic CsCl (B2) structure with space group \( Pm\bar{3}m \) for ZnO. These phase transitions which occur around 9 and 119.5 GPa were also analyzed from the total energy and enthalpy calculations. In addition, electronic, elastic and vibrational properties of ZnO were analyzed based on the high pressure.

Keywords

Phase transitions Electronic structure calculations Pressure Bulk crystals 

PACS Nos.

64.60.−I 71.15.−m 61.50.Ks 61.50.−f 

References

  1. [1]
    L Stolt, J Hedström, J Kessler, M Ruckh, K O Velthaus and H W Schock Appl. Phys. Lett. 62 597 (1993)ADSCrossRefGoogle Scholar
  2. [2]
    T Ikeda, K Sato, Y Hayashi, Y Wakayama, K Adachi and H Nishimura Solar Energy Mater. Solar Cells 34 379 (1994)CrossRefGoogle Scholar
  3. [3]
    Z Xin-Yu, C Zhou-Wen, Q Yan-Peng, F Yan, Z Liang, Q Li, M Ming-Zhen, L Ri-Ping and W Wen-Kui Chin. Phys. Lett. 24 1032 (2007)ADSCrossRefGoogle Scholar
  4. [4]
    A Schleife, F Fuchs, J Furthmüller and F Bechstedt PhRvB 73 245212 (2006)ADSGoogle Scholar
  5. [5]
    F S Saoud, J C Plenet and M Henini J. Alloys Compd. 619 812 (2015)CrossRefGoogle Scholar
  6. [6]
    X Dong, F Liu, Y Xie, W Shi, X Ye and J Z Jiang Comput. Mater. Sci. 65 450 (2012)CrossRefGoogle Scholar
  7. [7]
    D Zagorac, J Schön, J Zagorac and M Jansen PhRvB 89 075201 (2014)ADSGoogle Scholar
  8. [8]
    C Pu, X Tang and Q Zhang Solid State Commun. 151 1533 (2011)ADSCrossRefGoogle Scholar
  9. [9]
    Y Saeed, A Shaukat, N Ikram and M Tanveer JPCS 69 1676 (2008)ADSGoogle Scholar
  10. [10]
    F-G Kuang, X-Y Kuang, S-Y Kang, M-M Zhong and A-J Mao Mater. Sci. Semicond. Process. 23 63 (2014)CrossRefGoogle Scholar
  11. [11]
    B Amrani, I Chiboub, S Hiadsi, T Benmessabih and N Hamdadou Solid State Commun. 137 395 (2006)ADSCrossRefGoogle Scholar
  12. [12]
    D Maouche, F S Saoud and L Louail MCP 106 11 (2007)Google Scholar
  13. [13]
    S Cui, W Feng, H Hu, Z Feng and Y Wang J. Alloys Compd. 476 306 (2009)CrossRefGoogle Scholar
  14. [14]
    J Recio, M Blanco, V Luana, R Pandey, L Gerward and J S Olsen PhRvB 58 8949 (1998)ADSGoogle Scholar
  15. [15]
    H Karzel, W Potzel, M Köfferlein, W Schiessl, M Steiner, U Hiller, G Kalvius, D Mitchell, T Das and P Blaha PhRvB 53 11425 (1996)ADSGoogle Scholar
  16. [16]
    J Jaffe and A Hess Phys. Rev. B 48 7903 (1993)ADSCrossRefGoogle Scholar
  17. [17]
    J E Jaffe, J A Snyder, Z Lin and A C Hess Phys. Rev. B 62 1660 (2000)ADSCrossRefGoogle Scholar
  18. [18]
    C H Bates, W B White and R Roy Science 137 993 (1962)ADSCrossRefGoogle Scholar
  19. [19]
    J C Jamieson Phys. Earth Planet. Inter. 3 201 (1970)ADSCrossRefGoogle Scholar
  20. [20]
    S Yu, I Spain and E Skelton Solid State Commun. 25 49 (1978)ADSCrossRefGoogle Scholar
  21. [21]
    S Desgreniers Phys. Rev. B 58 14102 (1998)ADSCrossRefGoogle Scholar
  22. [22]
    F Decremps, J Zhang and R Liebermann EPL (Europhys. Lett.) 51 268 (2000)ADSCrossRefGoogle Scholar
  23. [23]
    F Decremps, J Zhang, B Li and R C Liebermann Phys. Rev. B 63 224105 (2001)ADSCrossRefGoogle Scholar
  24. [24]
    R Ahuja, L Fast, O Eriksson, J Wills and B Johansson J. Appl. Phys. 83 8065 (1998)ADSCrossRefGoogle Scholar
  25. [25]
    S Saib and N Bouarissa Physica Status Solidi (b) 244 1063 (2007)ADSCrossRefGoogle Scholar
  26. [26]
    P Ordejón, E Artacho and J M Soler Phys. Rev. B 53 R10441 (1996)ADSCrossRefGoogle Scholar
  27. [27]
    J P Perdew, K Burke and M Ernzerhof Phys. Rev. Lett. 77 3865 (1996)ADSCrossRefGoogle Scholar
  28. [28]
    N Troullier and J L Martins PhRvB 43 1993 (1991)ADSGoogle Scholar
  29. [29]
    H J Monkhorst and J D Pack PhRvB 13 5188 (1976)ADSGoogle Scholar
  30. [30]
    R Hundt, J C SchoÈn, A Hannemann and M Jansen J. Appl. Crystallogr. 32 413 (1999)CrossRefGoogle Scholar
  31. [31]
    A Hannemann, R Hundt, J Schön and M Jansen J. Appl. Crystallogr. 31 922 (1998)CrossRefGoogle Scholar
  32. [32]
    C Yamcicier, Z Merdan and C Kurkcu Can. J. Phys. 96 216 (2017)ADSCrossRefGoogle Scholar
  33. [33]
    C Kürkçü, A Selgin, Z Merdan, Ç Yamçiçier and H Öztürk Chin. J. Phys. 56 783 (2018)CrossRefGoogle Scholar
  34. [34]
    M Durandurdu Chem. Phys. 369 55 (2010)CrossRefGoogle Scholar
  35. [35]
    C Kürkçü, Z Merdan and H Öztürk Russ. J. Phys. Chem. A 90 2550 (2016)CrossRefGoogle Scholar
  36. [36]
    C Kürkçü, Z Merdan and H Öztürk Solid State Commun. 231 17 (2016)ADSCrossRefGoogle Scholar
  37. [37]
    F Murnaghan Proc. Natl. Acad. Sci. 30 244 (1944)ADSCrossRefGoogle Scholar
  38. [38]
    F Birch Phys. Rev. 71 809 (1947)ADSCrossRefGoogle Scholar
  39. [39]
    A Candan and G Uğur Mod. Phys. Lett. B 30 1650002 (2016)ADSCrossRefGoogle Scholar
  40. [40]
    N Arikan, M Ersen, H Ocak, A İyigör, A Candan, Ş Uǧur, G Uǧur, R Khenata and D Varshney Mod. Phys. Lett. B 27 1350224 (2013)ADSCrossRefGoogle Scholar
  41. [41]
    A Candan and M Kurban Solid State Commun. 281 38 (2018)ADSCrossRefGoogle Scholar
  42. [42]
    M Kalay, H H Kart, S Özdemir Kart and T Çağın J. Alloys Compd. 484 431 (2009)CrossRefGoogle Scholar
  43. [43]
    G Carlotti, D Fioretto, G Socino and E Verona J. Phys.: Condens. Matter 7 9147 (1995)ADSGoogle Scholar
  44. [44]
    T Azuhata, M Takesada, T Yagi, A Shikanai, S F Chichibu, K Torii, A Nakamura, T Sota, G Cantwell, D B Eason and C W Litton J. Appl. Phys. 94 968 (2003)ADSCrossRefGoogle Scholar
  45. [45]
    Z Charifi, H Baaziz and A Hussain Reshak Physica Status Solidi (b) 244 3154 (2007)ADSCrossRefGoogle Scholar

Copyright information

© Indian Association for the Cultivation of Science 2019

Authors and Affiliations

  1. 1.Department of Electronics and AutomationAhi Evran UniversityKırşehirTurkey
  2. 2.Science FacultyGazi UniversityAnkaraTurkey
  3. 3.Institute of ScienceGazi UniversityAnkaraTurkey

Personalised recommendations