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ReaxFF Reactive Force Field Development forPredicting Vibrational and Thermal Properties of Molybdenum Disulfide

ReaxFF Reactive Force Field Development for Predicting Vibrational and Thermal Properties of Molybdenum Disulfide

Project Summary: Accurately characterizing the phonon dispersion and lattice thermal conductivity of large-scale two-dimensional (2D) transition metal dichalcogenide (TMD) systems is challenging for first-principles methods due to the computational cost. Empirical molecular dynamics can be used for this purpose, as thermal transport in 2D TMDs is dominated by phonons. This approach requires an accurate force field.

Giant isotropic Magnetoresistance in a Layered Material

Giant isotropic Magnetoresistance in a Layered Material

Project Summary: Magnetotransport, the response of charge transport to magnetic field, plays a key role in
spintronic applications. Magnetotransport is generally sensitive to magnetic field orientation, but the efficient and
isotropic modulation of electronic transport needed for certain technology applications is rarely seen. GdPS, a
layered antiferromagnetic semiconductor with resistivity anisotropy, is shown to support a field-driven insulator-tometal
transition with a large isotropic negative magnetoresistance. This isotropic magnetoresistance originates

Nanomechanical Characterization of an Antiferromagnetic Topological Insulator

Nanomechanical Characterization of an Antiferromagnetic Topological Insulator

Project Summary: Despite extensive research on the transport properties of magnetic phase transitions in MnBi2Te4, the first intrinsic magnetic topological insulator, its mechanical characteristics and magneto-mechanical coupling remain largely unexplored. To address this gap, the Deshpande group at the University of Utah, in collaboration with the Wang group at UCLA and the 2DCC, investigated the magneto-mechanical properties of MnBi2Te4 using nanoelectromechanical systems (NEMS).

Nanomaterials Research at a Primarily Undergraduate Institution: Integrating ReaxFF Training with Experiments

Nanomaterials Research at a Primarily Undergraduate Institution: Integrating ReaxFF Training with Experiments

Project Summary: Undergraduate research transforms student’s conceptions of themselves as scientists and encourages participation and retention in science, technology, engineering, and mathematics (STEM) fields. Many barriers exist to carrying out scientifically impactful undergraduate research in nanomaterials at primarily undergraduate institutions (PUIs). Here, we share several practices and design principles that demonstrate pathways to overcome these barriers. Design of modular research projects with low entry barriers is essential.

Orbital Ingredients and Persistent Dirac Surface Statefor the Topological Band Structure in FeTe0.55Se0.45

Orbital Ingredients and Persistent Dirac Surface Statefor the Topological Band Structure in FeTe0.55Se0.45

Project Summary: FeTe0.55Se0.45 (FTS) occupies a special spot in modern condensed matter physics at the intersections of electron correlation, topology, and unconventional superconductivity. The bulk electronic structure of FTS is predicted to be topologically nontrivial due to the band inversion between the dxz and pz bands. However, there remain debates in both the authenticity of the Dirac surface states (DSSs) and the experimental deviations of band structure from the theoretical picture.