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 - <p style="text-align: justify;">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.</p>