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Volume 4, Issue 4
Pressure Induced Phase Transition of ZrN and HfN: A First Principles Study

A. T. Asvini Meenaatci, R. Rajeswarapalanichamy & K. Iyakutti

DOI: 10.4208/jams.121012.012013a

J. At. Mol. Sci., 4 (2013), pp. 321-335.

Published online: 2013-04

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  • Abstract

The structural, elastic, and electronic properties of zirconium nitride (ZrN) and hafnium nitride (HfN) are investigated by first principles calculation with density functional theory. The obtained cubic NaCl structure is energetically the most stable structure at ambient pressure. A pressure induced structural phase transition from B1 to B2 phase is predicted. The estimated superconducting transition temperature $(T_c)$ of ZrN and HfN are 9.17 K and 8.66 K respectively. As pressure increases, the superconducting transition temperature also increases.

  • Keywords

electronic structure, elastic properties, structural phase transitions, superconducting transition temperature.

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COPYRIGHT: © Global Science Press

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@Article{JAMS-4-321, author = {A. T. Asvini Meenaatci, R. Rajeswarapalanichamy and K. Iyakutti}, title = {Pressure Induced Phase Transition of ZrN and HfN: A First Principles Study}, journal = {Journal of Atomic and Molecular Sciences}, year = {2013}, volume = {4}, number = {4}, pages = {321--335}, abstract = {

The structural, elastic, and electronic properties of zirconium nitride (ZrN) and hafnium nitride (HfN) are investigated by first principles calculation with density functional theory. The obtained cubic NaCl structure is energetically the most stable structure at ambient pressure. A pressure induced structural phase transition from B1 to B2 phase is predicted. The estimated superconducting transition temperature $(T_c)$ of ZrN and HfN are 9.17 K and 8.66 K respectively. As pressure increases, the superconducting transition temperature also increases.

}, issn = {2079-7346}, doi = {https://doi.org/10.4208/jams.121012.012013a}, url = {http://global-sci.org/intro/article_detail/jams/8263.html} }
TY - JOUR T1 - Pressure Induced Phase Transition of ZrN and HfN: A First Principles Study AU - A. T. Asvini Meenaatci, R. Rajeswarapalanichamy & K. Iyakutti JO - Journal of Atomic and Molecular Sciences VL - 4 SP - 321 EP - 335 PY - 2013 DA - 2013/04 SN - 4 DO - http://doi.org/10.4208/jams.121012.012013a UR - https://global-sci.org/intro/article_detail/jams/8263.html KW - electronic structure, elastic properties, structural phase transitions, superconducting transition temperature. AB -

The structural, elastic, and electronic properties of zirconium nitride (ZrN) and hafnium nitride (HfN) are investigated by first principles calculation with density functional theory. The obtained cubic NaCl structure is energetically the most stable structure at ambient pressure. A pressure induced structural phase transition from B1 to B2 phase is predicted. The estimated superconducting transition temperature $(T_c)$ of ZrN and HfN are 9.17 K and 8.66 K respectively. As pressure increases, the superconducting transition temperature also increases.

A. T. Asvini Meenaatci, R. Rajeswarapalanichamy and K. Iyakutti. (2013). Pressure Induced Phase Transition of ZrN and HfN: A First Principles Study. Journal of Atomic and Molecular Sciences. 4 (4). 321-335. doi:10.4208/jams.121012.012013a
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