Volume 8, Issue 1, September 2014, Pages 382–393
Kh. Kabita1, Jameson Maibam2, B. Indrajit Sharma3, R. K. Brojen Singh4, and R. K. Thapa5
1 Department of Physics, Assam University, Silchar-788011, Assam, India
2 Department of Physics, Assam University, Silchar-788011, Assam, India
3 Department of Physics, Assam University, Silchar-788011, Assam, India
4 School of Computational and Integrative Sciences, JNU, New Delhi 110067, India
5 Department of Physics, Mizoram University, Tanhril, Aizawl-796 009, India
Original language: English
Copyright © 2014 ISSR Journals. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
The structural phase transformation under induced pressure of the GaAs- zinc blende (ZB) phase to rock salt (RS) phase, elastic properties and electronic structure of the stable (ZB) phase are studied under the framework of the density functional theory (DFT). When pressure is increased up to 10.7 GPa, transition from the GaAs-ZB to GaAs-RS structure occurs and the dependence of volume decrease of ZB to RS structure at the transition pressure is 14.11%. The elastic parameters such as elastic constants C11, C12, C33, Zener anisotropic factor (A), Kleinmann parameter (?), Poisson's ratio (?), Youngs modulus (Y) and energy band gap of GaAs-ZB structure shows a systematic variation with increase in pressure upto transition pressure. The results are found to be in consistent with other experimental and theoretical results.
Author Keywords: Density Functional Theory (DFT), Energy band structure, Elastic properties, Phase transition.
Kh. Kabita1, Jameson Maibam2, B. Indrajit Sharma3, R. K. Brojen Singh4, and R. K. Thapa5
1 Department of Physics, Assam University, Silchar-788011, Assam, India
2 Department of Physics, Assam University, Silchar-788011, Assam, India
3 Department of Physics, Assam University, Silchar-788011, Assam, India
4 School of Computational and Integrative Sciences, JNU, New Delhi 110067, India
5 Department of Physics, Mizoram University, Tanhril, Aizawl-796 009, India
Original language: English
Copyright © 2014 ISSR Journals. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
Abstract
The structural phase transformation under induced pressure of the GaAs- zinc blende (ZB) phase to rock salt (RS) phase, elastic properties and electronic structure of the stable (ZB) phase are studied under the framework of the density functional theory (DFT). When pressure is increased up to 10.7 GPa, transition from the GaAs-ZB to GaAs-RS structure occurs and the dependence of volume decrease of ZB to RS structure at the transition pressure is 14.11%. The elastic parameters such as elastic constants C11, C12, C33, Zener anisotropic factor (A), Kleinmann parameter (?), Poisson's ratio (?), Youngs modulus (Y) and energy band gap of GaAs-ZB structure shows a systematic variation with increase in pressure upto transition pressure. The results are found to be in consistent with other experimental and theoretical results.
Author Keywords: Density Functional Theory (DFT), Energy band structure, Elastic properties, Phase transition.
How to Cite this Article
Kh. Kabita, Jameson Maibam, B. Indrajit Sharma, R. K. Brojen Singh, and R. K. Thapa, “Density functional theory study on pressure induced structural transformation, elastic properties and electronic structure of gallium arsenide (GaAs),” International Journal of Innovation and Applied Studies, vol. 8, no. 1, pp. 382–393, September 2014.
