Electron structure and atomic interactions in Ti3InC
Institute for Chemistry of Solids, Ural Division, Russian Academy of Sciences, 91
Pervomayskaya St., 620219 Ekaterinburg, Russia
Received February 2, 1998
Energy band structure and charge
distributions in antiperovskite phase Ti3InC have been studied using the
self-consistent full potential LMTO method. Paired atomic interactions have been
considered in the frame of the cluster calculation scheme using PMX parametrization. The
possibility of formation of multicomponent solid solutions on the basis of Ti3InC
with cubic perovskite-like structure is discussed.