Electron structure and atomic interactions in Ti₃InC

A.L.Ivanovsky, N.I.Medvedeva, A.I.Skazkin

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.

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