The Calculation of the Electron Structure and Optical Properties of NiTi Martensite

Institute of Strength Physics and Materials Science, Siberian Branch of the Russian Academy of Sciences, pr. Akademichesky 2/1, Tomsk 634055, Russia

Abstract

The self-consistent calculation of NiTi B2 and B19' phases have been performed by the linear muffin-tin orbital method in atomic sphere approximation (LMTO-ASA). Two approaches for calculation of B2-phase band structure have been used and the essential differences in the Fermi surface have been pointed out. The alterations of NiTi electron characteristics at the martensitic transition have been analyzed. The optical spectra and their peculiarities in B2 and monoclinic B19' phases have been discussed. In the frames of first principles method electron-positron annihilation characteristics in B2- NiTi have been investigated too. It was shown that a rather satisfactory agreement with experimental results for NiTi was achieved.