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pro vyhledávání: '"Payami, Mahmoud"'
Autor:
Payami, Mahmoud
The magnetic state of UO$_2$ was determined experimentally to be anti-ferromagnetic. Starting from this experimental fact, researchers have calculated other properties within the Hubbard-corrected density-functional theory, DFT+U. Up to now, the Hubb
Externí odkaz:
http://arxiv.org/abs/2401.00864
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 results in agreement with some experimental data and then one uses the tu
Externí odkaz:
http://arxiv.org/abs/2306.06266
Autor:
Payami, Mahmoud
Hubbard-corrected density functional theory, denoted by DFT+U method, was developed to enable correct prediction of insulating properties for strongly-correlated electron systems. UO$_2$ is an example having O-$2p$, U-$6d$, and U-$5f$ incomplete elec
Externí odkaz:
http://arxiv.org/abs/2302.13381
Autor:
Payami, Mahmoud
Publikováno v:
Iranian J. Phys. Res. Vol 23 (3), 189-195 (2023)
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 theory, the DFT+U method. In the context of DFT+U, the energy of crystal tu
Externí odkaz:
http://arxiv.org/abs/2302.04231
Autor:
Payami, Mahmoud, Sheykhi, Samira
Publikováno v:
Iranian J. Phys. Res. Vol 23 (3), 141-146 (2023)
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 to that of light in a vacuum. In this study, we utilized the first-prin
Externí odkaz:
http://arxiv.org/abs/2209.00724
Autor:
Payami, Mahmoud
Publikováno v:
Iranian J. Phys. Res. Vol 22 (3), 175-184 (2022)
It turns out that the ground states of some systems are symmetry-broken states in which some property is not symmetrically distributed. In the case of strongly correlated electron systems, that were studied by the DFT+U method, researchers had shown
Externí odkaz:
http://arxiv.org/abs/2108.12758
Publikováno v:
Int. J. Mod. Phys. C, Vol. 31, No. 2 (2020) 2050028 (19 pages), World Scientific
In a nuclear reactor, the Zr-$x$Nb alloy, which is used as a structural material in the core region, is irradiated by energetic particles that cause the atoms to be displaced from their lattice sites and giving rise to crystal defects. The local chan
Externí odkaz:
http://arxiv.org/abs/1907.11977
Autor:
Sheykhi, Samira, Payami, Mahmoud
Publikováno v:
Iran J Sci Technol Trans Sci (2020)
Modeling the high-$T$ paramagnetic state of bulk UO$_2$ by a non-spin-polarized calculation and neglecting the Hubbard-U correction for the $f$ electrons in U atoms, the lattice thermal conductivity of bulk UO$_2$ is investigated by the exact solutio
Externí odkaz:
http://arxiv.org/abs/1907.04174
Autor:
Sheykhi, Samira, Payami, Mahmoud
Publikováno v:
Physica C: Superconductivity and its Applications Volume 549, 15 June 2018, Pages 93-94
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 3k-order structures. Ordinary approximations in DFT, such as the local
Externí odkaz:
http://arxiv.org/abs/1907.03074
Autor:
Azar, Yavar T., Payami, Mahmoud
Publikováno v:
Appl. Surf. Sci. 412, 335-341 (2017)
Energy level alignment at solid-solvent interfaces is an important step in determining the properties of electrochemical systems. The positions of conduction and valence band edges of a semiconductor are affected by its environment. In this study, us
Externí odkaz:
http://arxiv.org/abs/1701.04636