Abstract
The cohesive and elastic properties of the non-oxide perovskite type superconductorMgCNi3 are calculated using the full-potential linear muffin-tin orbital method with the localdensity approximation as well as the generalized gradient approximation for exchangeand correlation. The calculated equation of state and ground state properties(equilibrium lattice constant, bulk modulus and its pressure derivative) agree wellwith recent experiments. From the elastic constants the Young’s modulus, shearmodulus, Poisson’s ratio, sound velocities and Debye temperature are obtained. Byanalysing the ratio between bulk modulus and shear modulus we conclude thatMgCNi3 is intermediate between brittle and ductile in nature.
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