most citedOn preconditioning the self-consistent field iteration in real-space Density Functional Theory

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cond-mat.mtrl-sci2020

Transversal flexoelectric coefficients for fifty select atomic monolayers from first principles

Shashikant Kumar, David Codony, Irene Arias +1

We calculate transversal flexoelectric coefficients along the principal directions for fifty select atomic monolayers using ab initio Density Functional Theory (DFT). Specifically,…

cond-mat.mtrl-sci2020

Bending moduli for thirty-two select atomic monolayers from first principles

Shashikant Kumar, Phanish Suryanarayana

We calculate bending moduli along the principal directions for thirty-two select atomic monolayers using ab initio Density Functional Theory (DFT). Specifically, considering repres…