First-Principles Local Density Plus Virtual Crystal Approximations Study of HgCdTe

Wei Zeng; Qi-Jun Liu; Zheng-Tang Liu

doi:doi:10.11648/j.wjap.20160101.14

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First-Principles Local Density Plus Virtual Crystal Approximations Study of HgCdTe

Wei Zeng, Qi-Jun Liu, Zheng-Tang Liu

Published in World Journal of Applied Physics (Volume 1, Issue 1)

Received: 8 September 2016 Accepted: 14 October 2016 Published: 10 November 2016

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Abstract

We have calculated the structural, elastic, mechanical and electronic properties of cubic Hg_0.5Cd_0.5Te by using the first-principles density functional theory (DFT) within the local density approximation (LDA) plus virtual crystal approximation (VCA). Compared with the previous experimental and theoretical data of cubic Hg_0.5Cd_0.5Te, our calculated results demonstrate the adequacy of using the LDA+VCA for HgCdTe, which is expected to help people design new tellurium based multi-alloys using VCA.

Published in	World Journal of Applied Physics (Volume 1, Issue 1)
DOI	10.11648/j.wjap.20160101.14
Page(s)	26-29
Creative Commons	This is an Open Access article, distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution and reproduction in any medium or format, provided the original work is properly cited.
Copyright	Copyright © The Author(s), 2016. Published by Science Publishing Group

Keywords

Density Functional Theory, Electronic Structure, Elastic Properties, HgCdTe

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APA Style

Wei Zeng, Qi-Jun Liu, Zheng-Tang Liu. (2016). First-Principles Local Density Plus Virtual Crystal Approximations Study of HgCdTe. World Journal of Applied Physics, 1(1), 26-29. https://doi.org/10.11648/j.wjap.20160101.14

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ACS Style

Wei Zeng; Qi-Jun Liu; Zheng-Tang Liu. First-Principles Local Density Plus Virtual Crystal Approximations Study of HgCdTe. World J. Appl. Phys. 2016, 1(1), 26-29. doi: 10.11648/j.wjap.20160101.14

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AMA Style

Wei Zeng, Qi-Jun Liu, Zheng-Tang Liu. First-Principles Local Density Plus Virtual Crystal Approximations Study of HgCdTe. World J Appl Phys. 2016;1(1):26-29. doi: 10.11648/j.wjap.20160101.14

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@article{10.11648/j.wjap.20160101.14,
  author = {Wei Zeng and Qi-Jun Liu and Zheng-Tang Liu},
  title = {First-Principles Local Density Plus Virtual Crystal Approximations Study of HgCdTe},
  journal = {World Journal of Applied Physics},
  volume = {1},
  number = {1},
  pages = {26-29},
  doi = {10.11648/j.wjap.20160101.14},
  url = {https://doi.org/10.11648/j.wjap.20160101.14},
  eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.wjap.20160101.14},
  abstract = {We have calculated the structural, elastic, mechanical and electronic properties of cubic Hg0.5Cd0.5Te by using the first-principles density functional theory (DFT) within the local density approximation (LDA) plus virtual crystal approximation (VCA). Compared with the previous experimental and theoretical data of cubic Hg0.5Cd0.5Te, our calculated results demonstrate the adequacy of using the LDA+VCA for HgCdTe, which is expected to help people design new tellurium based multi-alloys using VCA.},
 year = {2016}
}

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TY  - JOUR
T1  - First-Principles Local Density Plus Virtual Crystal Approximations Study of HgCdTe
AU  - Wei Zeng
AU  - Qi-Jun Liu
AU  - Zheng-Tang Liu
Y1  - 2016/11/10
PY  - 2016
N1  - https://doi.org/10.11648/j.wjap.20160101.14
DO  - 10.11648/j.wjap.20160101.14
T2  - World Journal of Applied Physics
JF  - World Journal of Applied Physics
JO  - World Journal of Applied Physics
SP  - 26
EP  - 29
PB  - Science Publishing Group
SN  - 2637-6008
UR  - https://doi.org/10.11648/j.wjap.20160101.14
AB  - We have calculated the structural, elastic, mechanical and electronic properties of cubic Hg0.5Cd0.5Te by using the first-principles density functional theory (DFT) within the local density approximation (LDA) plus virtual crystal approximation (VCA). Compared with the previous experimental and theoretical data of cubic Hg0.5Cd0.5Te, our calculated results demonstrate the adequacy of using the LDA+VCA for HgCdTe, which is expected to help people design new tellurium based multi-alloys using VCA.
VL  - 1
IS  - 1
ER  -

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Author Information

Wei Zeng

Teaching and Research Group of Chemistry, College of Medical Technology, Chengdu University of Traditional Chinese Medicine, Chengdu, People’s Republic of China
Qi-Jun Liu

Bond and Band Engineering Group, Sichuan Provincial Key Laboratory (for Universities) of High Pressure Science and Technology, Southwest Jiaotong University, Chengdu, People’s Republic of China
Zheng-Tang Liu

State Key Laboratory of Solidification Processing, Northwestern Polytechnical University, Xi’an, People’s Republic of China

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APA Style

Wei Zeng, Qi-Jun Liu, Zheng-Tang Liu. (2016). First-Principles Local Density Plus Virtual Crystal Approximations Study of HgCdTe. World Journal of Applied Physics, 1(1), 26-29. https://doi.org/10.11648/j.wjap.20160101.14

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ACS Style

Wei Zeng; Qi-Jun Liu; Zheng-Tang Liu. First-Principles Local Density Plus Virtual Crystal Approximations Study of HgCdTe. World J. Appl. Phys. 2016, 1(1), 26-29. doi: 10.11648/j.wjap.20160101.14

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AMA Style

Wei Zeng, Qi-Jun Liu, Zheng-Tang Liu. First-Principles Local Density Plus Virtual Crystal Approximations Study of HgCdTe. World J Appl Phys. 2016;1(1):26-29. doi: 10.11648/j.wjap.20160101.14

Copy | Download

@article{10.11648/j.wjap.20160101.14,
  author = {Wei Zeng and Qi-Jun Liu and Zheng-Tang Liu},
  title = {First-Principles Local Density Plus Virtual Crystal Approximations Study of HgCdTe},
  journal = {World Journal of Applied Physics},
  volume = {1},
  number = {1},
  pages = {26-29},
  doi = {10.11648/j.wjap.20160101.14},
  url = {https://doi.org/10.11648/j.wjap.20160101.14},
  eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.wjap.20160101.14},
  abstract = {We have calculated the structural, elastic, mechanical and electronic properties of cubic Hg0.5Cd0.5Te by using the first-principles density functional theory (DFT) within the local density approximation (LDA) plus virtual crystal approximation (VCA). Compared with the previous experimental and theoretical data of cubic Hg0.5Cd0.5Te, our calculated results demonstrate the adequacy of using the LDA+VCA for HgCdTe, which is expected to help people design new tellurium based multi-alloys using VCA.},
 year = {2016}
}

Copy | Download

TY  - JOUR
T1  - First-Principles Local Density Plus Virtual Crystal Approximations Study of HgCdTe
AU  - Wei Zeng
AU  - Qi-Jun Liu
AU  - Zheng-Tang Liu
Y1  - 2016/11/10
PY  - 2016
N1  - https://doi.org/10.11648/j.wjap.20160101.14
DO  - 10.11648/j.wjap.20160101.14
T2  - World Journal of Applied Physics
JF  - World Journal of Applied Physics
JO  - World Journal of Applied Physics
SP  - 26
EP  - 29
PB  - Science Publishing Group
SN  - 2637-6008
UR  - https://doi.org/10.11648/j.wjap.20160101.14
AB  - We have calculated the structural, elastic, mechanical and electronic properties of cubic Hg0.5Cd0.5Te by using the first-principles density functional theory (DFT) within the local density approximation (LDA) plus virtual crystal approximation (VCA). Compared with the previous experimental and theoretical data of cubic Hg0.5Cd0.5Te, our calculated results demonstrate the adequacy of using the LDA+VCA for HgCdTe, which is expected to help people design new tellurium based multi-alloys using VCA.
VL  - 1
IS  - 1
ER  -

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