Electron-phonon interaction, superconductivity and thermal conductivity of palladium carbide using ab initio calculation

Document Type


Publication Date



The structural, electronic, elastic and lattice dynamic along with the allied properties like superconductivity, thermal conductivity and electrical resistivity of palladium carbide (PdC) in two crystallographic phases are studied using the first principles ab initio calculations. The calculated mechanical and lattice dynamical properties shows mechanical and dynamical stability of PdC in rock salt phase. The superconducting transition temperature of about 15 K for RS-PdC suggests its being a superconductivity material. The possible use of PdC in thermoelectric devices using thermal conductivity and resistivity is also discussed. The present study suggests that the PdC can be a potential candidate for the thermoelectric application at higher temperatures. © 2013 Elsevier B.V. All rights reserved.

Publication Title

Computational Materials Science