Open Access. Powered by Scholars. Published by Universities.®
Articles 1 - 1 of 1
Full-Text Articles in Physics
Density Functional Calculations On Single Molecular (1d) And Van Der Waals Bi -Layered (2d) Magnets., Md Shamsul Alam
Density Functional Calculations On Single Molecular (1d) And Van Der Waals Bi -Layered (2d) Magnets., Md Shamsul Alam
Open Access Theses & Dissertations
Low-dimensional magnetic materials show novel properties that is not seen in bulk magnets. The weak interactions such as spin-orbit interactions, electron correlation, van der Waals interaction in case magnetic bi-layers, play an important role in determining the properties of the system. Using density functional theory, we computationally investigated two categories of magnetic material- 1: Single Molecular Magnets (SMM) 2: Van der Waals layered Cr-Halide magnets. We used different classes of density functionals to examine the spin ordering and magnetic anisotropy barriers in several single molecule magnets - Mn12, Co4, Ni4, V15. We find that the magnetic anisotropy barrier significantly depends …