Volume 5, Issue 1
Pressure Induced Phase Transition and Superconducting Properties of PtH and IrH: A First Principles Study

G. Sudhapriyanga, A. T. Asvinimeenaatci, R. Rajeswarapalanichamy & K. Iyakutti

J. At. Mol. Sci., 5 (2014), pp. 64-80.

Published online: 2014-05

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The electronic, structural, mechanical and superconducting properties of PtH and IrH are investigated using first principles calculation based on density functional theory with generalized gradient approximation. The calculated lattice constants at normal pressure are in good agreement with experimental and other theoretical results. Among the five crystallographic proposed structures investigated, the cubic phase is found to be more stable than the hexagonal ones. A new high pressure CsCl phase is predicted for Iridium hydride. The maximum superconducting transition temperature achieved in Platinum hydride and Iridium hydride are 23.8K and 10K respectively. The calculated elastic constants indicate that both the hydrides are mechanically stable at ambient pressure.

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@Article{JAMS-5-64, author = {Sudhapriyanga , G.Asvinimeenaatci , A. T.Rajeswarapalanichamy , R. and Iyakutti , K.}, title = {Pressure Induced Phase Transition and Superconducting Properties of PtH and IrH: A First Principles Study}, journal = {Journal of Atomic and Molecular Sciences}, year = {2014}, volume = {5}, number = {1}, pages = {64--80}, abstract = {

The electronic, structural, mechanical and superconducting properties of PtH and IrH are investigated using first principles calculation based on density functional theory with generalized gradient approximation. The calculated lattice constants at normal pressure are in good agreement with experimental and other theoretical results. Among the five crystallographic proposed structures investigated, the cubic phase is found to be more stable than the hexagonal ones. A new high pressure CsCl phase is predicted for Iridium hydride. The maximum superconducting transition temperature achieved in Platinum hydride and Iridium hydride are 23.8K and 10K respectively. The calculated elastic constants indicate that both the hydrides are mechanically stable at ambient pressure.

}, issn = {2079-7346}, doi = {https://doi.org/10.4208/jams.041313.062213a}, url = {http://global-sci.org/intro/article_detail/jams/8292.html} }
TY - JOUR T1 - Pressure Induced Phase Transition and Superconducting Properties of PtH and IrH: A First Principles Study AU - Sudhapriyanga , G. AU - Asvinimeenaatci , A. T. AU - Rajeswarapalanichamy , R. AU - Iyakutti , K. JO - Journal of Atomic and Molecular Sciences VL - 1 SP - 64 EP - 80 PY - 2014 DA - 2014/05 SN - 5 DO - http://doi.org/10.4208/jams.041313.062213a UR - https://global-sci.org/intro/article_detail/jams/8292.html KW - structural phase transition, electronic structure, elastic properties, superconducting transition temperature. AB -

The electronic, structural, mechanical and superconducting properties of PtH and IrH are investigated using first principles calculation based on density functional theory with generalized gradient approximation. The calculated lattice constants at normal pressure are in good agreement with experimental and other theoretical results. Among the five crystallographic proposed structures investigated, the cubic phase is found to be more stable than the hexagonal ones. A new high pressure CsCl phase is predicted for Iridium hydride. The maximum superconducting transition temperature achieved in Platinum hydride and Iridium hydride are 23.8K and 10K respectively. The calculated elastic constants indicate that both the hydrides are mechanically stable at ambient pressure.

G. Sudhapriyanga, A. T. Asvinimeenaatci, R. Rajeswarapalanichamy & K. Iyakutti. (1970). Pressure Induced Phase Transition and Superconducting Properties of PtH and IrH: A First Principles Study. Journal of Atomic and Molecular Sciences. 5 (1). 64-80. doi:10.4208/jams.041313.062213a
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