Ground state, phonon spectrum, and superconducting properties of the nonoxide perovskite CdCNi3

S. Bağcı; S. Duman; H. M. Tütüncü; G. P. Srivastava

doi:10.1103/PhysRevB.78.174504

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Ground state, phonon spectrum, and superconducting properties of the nonoxide perovskite CdCNi3

S. Bağcı, S. Duman, H. M. Tütüncü, G. P. Srivastava

DOI 10.1103/PhysRevB.78.174504 · Physical Review B

T1

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Abstract

We have made theoretical investigations of the structural, elastic, electronic, lattice-dynamical, and superconducting properties of the antiperovskite compound CdCNi3. The structural, elastic, and electronic properties of this material have been calculated by using the generalized gradient approximation of the density-functional theory and ab initio pseudopotentials. Using our structural and electronic results, the phonon spectrum, phonon linewidths, and electron-phonon coupling parameter have been calculated by employing a linear-response approach based on density-functional theory. We have observed a softening behavior of the lowest acoustic phonon branch along the X−R symmetry direction. The electron-phonon coupling parameter is found to be 0.80.

Source-reported materials — not catalogue approval

Formula	Reported Tc (K)	Pressure (GPa)	Type
CdCNi3 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	2.85	Pressure not reported	unknown
CdCNi3 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	2.5	Pressure not reported	onset
MgCNi3 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	8	Pressure not reported	unknown