2 papers
cond-mat.mtrl-sci2025
Automatic generation of input files with optimised k-point meshes for Quantum Espresso self-consistent field single point total energy calculations
Elena Patyukova, Junwen Yin, Susmita Basak +3
Performing density functional theory (DFT) calculations requires a careful choice of computational parameters to ensure convergence and obtain meaningful results. This represents a…
cond-mat.mtrl-sci2025
The role of primary and secondary electrons in scanning transmission electron microscopy of hybrid perovskites: the CsPbBr case
P. E. Trevisanutto, S. Taioli, M. Dapor +2
High-resolution imaging has revolutionized materials science by offering detailed insights into the atomic structures of materials. Electron microscopy and spectroscopy rely on ana…