6 papers · 1 filter
"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…
Relativistic effects in the study of structure and electronic properties of UO within DFT+U method
Mahmoud Payami, Samira Sheykhi
To study crystals that contain heavy atoms, it is important to consider the relativistic effects, as electrons in orbitals close to the atom's nucleus can reach speeds comparable t…
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…