5 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…
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…
Electronic Structure Properties of UO2 as a Mott Insulator
Samira Sheykhi, Mahmoud Payami
In this work using the density functional theory (DFT), we have studied the structural, electronic and magnetic properties of uranium dioxide with antiferromagnetic 1k-, 2k-, and 3…
First-principles study of UO lattice thermal-conductivity: A simple description
Samira Sheykhi, Mahmoud Payami
Modeling the high- paramagnetic state of bulk UO by a non-spin-polarized calculation and neglecting the Hubbard-U correction for the electrons in U atoms, the lattice th…