Density Functional Calculations On Single Molecular (1d) And Van Der Waals Bi -Layered (2d) Magnets.
Date of Award
2020-01-01
Degree Name
Master of Science
Department
Computational Science
Advisor(s)
Rajendra Zope
Abstract
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 on the choice of the functional and also on the structure. On our second part of the project we perform calculations on bi-layered systems CrBr3and CrI3. To treat the correlated d-orbitals of the Cr3+we perform GGA+U correction in order to capture correct electronic properties of the system. Also, our theoretical calculation suggests that that van-der-Waals (vdW) functionals which is non-local exchange correlation function of vdW-DF represent the vdw interaction between the stack of layers and the generalized gradient approximation (GGA-PBE) are inadequate for the description of vdW interactions. We also report comparative study of the MAE, and magnetic exchange interaction (J) with respect to pressure up to 1GPa.
Language
en
Provenance
Received from ProQuest
Copyright Date
2020-08
File Size
54 pages
File Format
application/pdf
Rights Holder
Md Shamsul Alam
Recommended Citation
Alam, Md Shamsul, "Density Functional Calculations On Single Molecular (1d) And Van Der Waals Bi -Layered (2d) Magnets." (2020). Open Access Theses & Dissertations. 3078.
https://scholarworks.utep.edu/open_etd/3078