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Density Functional Study of Bulk and Surface Properties of Rhodium Hydride

100%

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

vol. 125

issue 1

29-35

The electronic properties and structural phase transition of bulk rhodium hydride are analyzed using density functional theory calculations with the generalized gradient approximations. The sequent phase transition is observed in bulk rhodium hydride. The predicted new high pressure phase of rhodium hydride is hexagonal NiAs type. The atomic geometry, adsorption energy, and binding energy of the Rh (111) surface are computed. The calculated surface energy for Rh (111) surface is 1.06349 eV and the maximum adsorption energy is obtained in 6×1 phase as 2.8617 eV. The relaxed geometries show that hydrogen has a strong influence on the interlayer distance.

First Principles Study of Stability and Electronic Structure οf TMH and TMH_2 (TM = Y, Zr, Nb)

76%

Kanagaprabha S., Asvinimeenaatci A., Sudhapriyanga G., JemmyCinthia A., Rajeswarapalanichamy R., Iyakutti K.

Acta Physica Polonica A

2013

vol. 123

issue 1

126-131

First principles calculations are performed by using Vienna ab initio simulation package within the framework of density functional theory to understand the electronic and structural properties of yttrium, zirconium and niobium hydrides. The equilibrium lattice constant, the bulk modulus, the total density of states and charge density distribution are analyzed in comparison with the available experimental and theoretical data. The X-ray diffraction pattern is also simulated to estimate the lattice constants of these hydrides. The formation energies are computed for rock-salt and fluorite structures using density functional theory. The calculated elastic constants obey the necessary stability conditions. A detailed analysis of the changes in density of states and electron density upon hydride formation has allowed us to understand the formation of these hydrides.

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2 Acta Physica Polonica A

1 2014

1 2013

2 Asvinimeenaatci A.

2 Iyakutti K.

2 Rajeswarapalanichamy R.

2 Sudhapriyanga G.

1 JemmyCinthia A.

1 Kanagaprabha S.

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Density Functional Study of Bulk and Surface Properties of Rhodium Hydride

First Principles Study of Stability and Electronic Structure οf TMH and TMH_2 (TM = Y, Zr, Nb)