22 citations · 109 across the 29 of their papers we have counts for
29 papers
"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…
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…
Prediction of Magnetic State of UO2 within Hubbard-corrected Density-Functional Theory: A self-consistent approach
Mahmoud Payami
The magnetic state of UO was determined experimentally to be anti-ferromagnetic. Starting from this experimental fact, researchers have calculated other properties within the H…
Self-consistent on-site and inter-site Hubbard parameters within DFT+U+V for UO using density-functional perturbation theory
Mahmoud Payami, Samira Sheykhi, Mohammad-Reza Basaadat
To apply the Hubbard-corrected density-functional theory for predicting some known materials' properties, the Hubbard parameters are usually so tuned that the calculations give res…
DFT+U study of UO: Correct lattice parameter and electronic band-gap
Mahmoud Payami
Hubbard-corrected density functional theory, denoted by DFT+U method, was developed to enable correct prediction of insulating properties for strongly-correlated electron systems.…
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…