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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-sci2025
Ab initio study of strain-driven vacancy clustering in aluminum
Sayan Bhowmik, Abhiraj Sharma, Andrew J. Medford +2
We present a first principles investigation of strain-driven vacancy clustering in aluminum. Specifically, we perform Kohn-Sham density functional theory calculations to study the…