Pressure Induced Phase Transition of ZrN and HfN: A First Principles Study

Pressure Induced Phase Transition of ZrN and HfN: A First Principles Study

Year:    2013

Journal of Atomic and Molecular Sciences, Vol. 4 (2013), Iss. 4 : pp. 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.

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Journal Article Details

Publisher Name:    Global Science Press

Language:    English

DOI:    https://doi.org/10.4208/jams.121012.012013a

Journal of Atomic and Molecular Sciences, Vol. 4 (2013), Iss. 4 : pp. 321–335

Published online:    2013-01

AMS Subject Headings:    Global Science Press

Copyright:    COPYRIGHT: © Global Science Press

Pages:    15

Keywords:    electronic structure elastic properties structural phase transitions superconducting transition temperature.

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