Structural, elastic, electronic, bonding, and optical properties of topological CaSn3 semimetal

The topological Weyl semimetal CaSn3, belonging to the AuCu3 type cubic structure, is an important electronic system to investigate both from the point of view of fundamental physics and prospective applications. In this work, we have studied the structural, elastic, mechanical, electronic, bonding, Fermi surface and optical properties of CaSn3 in detail using the density functional theory. A comprehensive study of elastic constants and moduli shows that CaSn3 possesses low level of elastic anisotropy, reasonably good machinability, mixed bonding characteristics with ionic and covalent contributions, brittle nature and relatively high Vickers hardness with a low Debye temperature. Analysis of bond population supports the bonding nature as indicated by the elastic parameters. The bulk electronic band structure reveals clear semimetallic features…