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cond-mat.mtrl-sci2025
"Adiabatic" Elastic Constants in Hubbard-Corrected Density-Functional Theory DFT+U: case UO
Mahmoud Payami, Samira Sheykhi
Since in DFT+U there are multiple self-consistent electronic solutions, the so called metastable states, the elastic constants computed from stress-vs-strain will be incorrect if s…
cond-mat.mtrl-sci2025
Calculation of Elastic Constants of UO using the Hubbard-Corrected Density-Functional Theory DFT+U
Mahmoud Payami, Samira Sheykhi, Mohammad-Reza Basaadat
Uranium dioxide which is used as a fuel in light water nuclear reactors, is continually exposed to radiation damage originated from the collision of high-energy particles. Accumula…
cond-mat.mtrl-sci2024
Comparison of SMC and OMC results in determining the ground-state and meta-stable states solutions for UO in DFT+U method
Mahmoud Payami
Correct prediction of the behavior of UO2 crystal, which is an antiferromagnetic system with strongly-correlated electrons, is possible by using a modified density functional theor…