Spin-symmetry broken ground-state of UO2 in DFT+U approach: the SMC method

Q: How can I download an article?

To download an article from SID, first log in to the site, search for the article title, and click on the 'Download Article' option.

Q: How can I download an ISI article?

To download an ISI article on SID, enter the keyword or article title in the search bar, view the relevant results, click on the desired article, and select the 'Download Article' option.

Q: How can I access the SID database?

To access the SID database, visit SID.ir, create an account, and log in to access scientific resources.

Q: Is downloading articles from SID free?

Some articles on SID are available for free, while others require payment. Details are specified on the article's page.

Payami M.

Educational Videos and Scientific Workshops

Scientific Information Database

ISSN: 2588-4824

Journal Paper

Paper Information

Journal: Iranian Journal of Physics Research Year:2022 | Volume:22 | Issue:3 (پیاپی 89) Page(s): 175-184

Download Full-Text

Persian Verion

View:

Download:

Cites:

Information Journal Paper

Title

Spin-symmetry broken ground-state of UO2 in DFT+U approach: the SMC method

Author(s)

Payami M. | Issue Writer Certificate

Keywords

uranium dioxideQ4

density-functional theoryQ4

anti-ferromagnetismQ4

strongly-correlated systemQ4

meta-stable stateQ4

Abstract

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 have shown that the total energy of the system is a multi-minima function of electron-configuration parameters and one has to single out the ground state out of the couples of minimum-energy states. However, the methods already introduced to determine these local minimum states, were not able to predict all such states, which may include the "true" ground state. In this work, we introduce a new simple and straight-forward method of SMC to find the GS as well as the meta-stable states of the 1k-order anti-ferromagnetic configuration for UO2. Using this method, it is shown that the ground state of the UO2 system is a spin-symmetry broken state of the electron spin magnetizations of oxygen atoms. Depending on the way we apply the SMC method, we obtain different numbers of meta-stable states, but the same ground states. The energetic properties, geometric properties, the electronic density distributions, and the electronic polarization density distributions of the ground state and the meta-stable states are shown to be different from each other. These properties also are shown to be sensitive to the magnitude of the initial opposite magnetizations of up-spin U-atoms (U1) and down-spin U-atoms (U2) in the 1k-order anti-ferromagnetic configuration, but the number of meta-stable states as well as the ground-state properties are insensitive to this magnitude. Using the PBEsol-GGA approximation for the exchange-correlation, we obtain the ground-state properties in excellent agreement with experiments.

Cites

No record.

References

No record.

Cite

Related Journal Papers

No record.

Related Seminar Papers

No record.

Related Plans

No record.

Recommended Workshops

Download

Move to top

وبگردی