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Elastic properties of MgCNi3 - a superconducting perovskite
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.ORCID iD: 0000-0001-7788-6127
2007 (English)In: Journal of Physics: Condensed Matter, ISSN 0953-8984, E-ISSN 1361-648X, Vol. 19, no 32Article in journal (Refereed) Published
Abstract [en]

The cohesive and elastic properties of the non-oxide perovskite type superconductor MgCNi3 are calculated using the full-potential linear muffin-tin orbital method with the local density approximation as well as the generalized gradient approximation for exchange and correlation. The calculated equation of state and ground state properties ( equilibrium lattice constant, bulk modulus and its pressure derivative) agree well with recent experiments. From the elastic constants the Young's modulus, shear modulus, Poisson's ratio, sound velocities and Debye temperature are obtained. By analysing the ratio between bulk modulus and shear modulus we conclude that MgCNi3 is intermediate between brittle and ductile in nature.

Place, publisher, year, edition, pages
2007. Vol. 19, no 32
Keyword [en]
URN: urn:nbn:se:kth:diva-16813DOI: 10.1088/0953-8984/19/32/326214ISI: 000248185800021ScopusID: 2-s2.0-34547360457OAI: diva2:334856
QC 20100525Available from: 2010-08-05 Created: 2010-08-05Bibliographically approved

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Delin, Anna
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