FIRST-PRINCIPLES STUDY OF ELECTRONIC AND MAGNETIC PROPERTIES OF BINARY ALLOY-NITINOL
The electronic and magnetic properties of Nickel, Titanium and Nitinol are calculated by using Tight Binding Linear Muffin-Tin Orbital Atomic Sphere Approximation (TB-LMTO-ASA) method under Density Functional Theory (DFT). The lattice parameter, band structure, Density of States (DOS) and charge density distributions of Ni, Ti and NiTi (Nitinol) required for electronic structure are calculated respectively. The orbital contribution is analyzed by fat band structure; the d- orbital on conduction band and, s and p orbitals on valance bands. Consequently, their magnetic properties are checked. From the study, the magnetic moments of Ni, Ti and NiTi are found to be 4.1 μB, 2.2 μB and 2 μB, respectively. The difference in total density of states for spin up and down electron are larger in nickel and smaller in Ti and NiTi indicating that Ni is ferromagnetic and Ti and NiTi are slightly paramagnetic in nature. The charge density plots reveals the concentration of electrons at the site under study.