Electronic structure, Fermi surface and elastic properties of the new 7.5 K superconductor Nb2InC from first principles
I. R. Shein, A. L. Ivanovskii
Institute of Solid State Chemistry, Ural Branch RAS, 620990 Ekaterinburg, Russia
Abstract
First-principles calculations were performed to investigate electronic
and elastic properties of the newly discovered 7.5 K superconductor: layered
Nb2InC. As a result, electronic bands, total and site-projected l -
decomposed DOS at the Fermi level, shape of the Fermi surface for Nb2InC
were obtained for the first time. Besides, independent elastic constants, bulk
modulus, compressibility, shear modulus, Young's modulus, Poisson's ratio
together with the elastic anisotropy parameters and indicator of brittle/ductile
behavior of Nb2InC were evaluated and analyzed in comparison with the available
data.