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Title: | Structural and Dynamical Stability of Cadmium Nitride using First Principles Calculations |
Authors: | Gupta, Sanjay Jha, Prafulla Pandya, Ankur |
Keywords: | Nitride First-principles Calculations Phonon Thermal Properties EC Faculty Paper Faculty Paper ITFEC031 |
Issue Date: | 2013 |
Publisher: | Elsevier |
Series/Report no.: | ITFEC031-5; |
Abstract: | We report the results of a theoretical study on the behavior of the structural parameters, electronic band structure, vibrational and thermodynamical properties of transition metal nitride, CdN in the rocksalt (RS), NiAs (P63/mmc) and CuS (B18) phases at ambient pressure. The calculations are based on the abinitio plane-wave pseudopotential density functional theory (DFT), within the generalized gradient approximations (GGA) for the exchange and correlation functional. The calculated values of lattice parameters, bulk modulus and its first order pressure derivative are in good agreement with other reports. A linear response approach to the density functional theory is used to derive the phonon frequencies, phonon densities of states and thermodynamical properties. We discuss the contribution of the phonons in the dynamical stability of CdN and detailed analysis of thermodynamical properties of specific heat and Debye temperature for CdN in all considered structures. |
Description: | Solid State Sciences, Vol. 21, 2013, Page No. 66 - 72 |
URI: | http://hdl.handle.net/123456789/5527 |
ISSN: | 1293-2558 http://dx.doi.org/10.1016/j.solidstatesciences.2013.03.022 (DOI) |
Appears in Collections: | Faculty Papers, EC |
Files in This Item:
File | Description | Size | Format | |
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ITFEC031-5.pdf | ITFEC031-5 | 1.12 MB | Adobe PDF | ![]() View/Open |
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