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Computational Studies of Magnetic and Low Dimensional Systems

Rojas Solorzano, Tomas
http://rave.ohiolink.edu/etdc/view?acc_num=ohiou1573733998397391

Abstract Details

2019, Doctor of Philosophy (PhD), Ohio University, Physics and Astronomy (Arts and Sciences).
In this dissertation, we study magnetic properties for systems on multiple dimensionalities, in the form of a bulk crystalline structure, a magnetic monolayer and a magnetic molecular propeller. We also study energy storage related topics by focusing on three co-solvents of Li-S battery electrolytes. First, we study low-temperature antiferromagnetic phases of chromium nitride, a magnetic semiconductor for which different experiments seem to disagree on fundamental features like room-temperature resistivity. Calculations regarding strain, elastic constants, and electronic and magnetic properties of defects are presented with the intent to clarify the disagrement in measurements. We also explore the characteristics of MnSe 2 , a two-dimensional monolayer ferromagnet recently reported to exhibit room temperature ferromagnetism and potential for tunability. We present calculations of magnetic and electronic structure with the inclusion of strain and point defects, as well as modelling the magnetic structure using a Heisenberg model to estimate changes in the Curie temperature under these perturbations. We also report calculations on an interface with the α-MnSe phase, which experiments report to enhance the magnetization of the system. First principles calculations are also utilized to study a magnetic molecular propeller, in order to analyze the possible mechanisms taking place during its rotation, as well as explaining the origin of the chiral rotation seen in experiments. Finally, density functional theory is also used to analyze the interactions between three fluorinated ethers and a Li anode when forming part of a Li-S battery electrolyte.
Sergio E. Ulloa (Advisor)
Hugh Richardson (Committee Chair)
Nancy Sandler (Committee Member)
Arthur Smith (Committee Member)
Walter Lambrecht (Committee Member)
102 p.
Physics
Computational Studies; Magnetic; Low Dimensional Systems; MnSe2 CrN; molecular propeller; lithium sulfur batteries

Recommended Citations

Citations

  • Rojas Solorzano, T. (2019). Computational Studies of Magnetic and Low Dimensional Systems [Doctoral dissertation, Ohio University]. OhioLINK Electronic Theses and Dissertations Center. http://rave.ohiolink.edu/etdc/view?acc_num=ohiou1573733998397391

    APA Style (7th edition)

  • Rojas Solorzano, Tomas. Computational Studies of Magnetic and Low Dimensional Systems. 2019. Ohio University, Doctoral dissertation. OhioLINK Electronic Theses and Dissertations Center, http://rave.ohiolink.edu/etdc/view?acc_num=ohiou1573733998397391.

    MLA Style (8th edition)

  • Rojas Solorzano, Tomas. "Computational Studies of Magnetic and Low Dimensional Systems." Doctoral dissertation, Ohio University, 2019. http://rave.ohiolink.edu/etdc/view?acc_num=ohiou1573733998397391

    Chicago Manual of Style (17th edition)

ohiou1573733998397391
260
© 2019, all rights reserved.
This open access ETD is published by Ohio University and OhioLINK.