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cond-mat.mtrl-sci2025
Ab initio study of flexoelectricity in MXene monolayers
Shashikant Kumar, Zixi Zhang, Phanish Suryanarayana
We investigate flexoelectricity in MXene monolayers from first principles. Specifically, we compute the transverse flexoelectric coefficients of 126 MXene monolayers along their tw…
cond-mat.mtrl-sci2024
Cyclic and helical symmetry-informed machine learned force fields: Application to lattice vibrations in carbon nanotubes
Abhiraj Sharma, Shashikant Kumar, Phanish Suryanarayana
We present a formalism for developing cyclic and helical symmetry-informed machine learned force fields (MLFFs). In particular, employing the smooth overlap of atomic positions des…