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- W3197802018 abstract "It is well-known that the total energy of the system in the DFT+U method is a multi-minima function of inputs and one has to single out the ground state out of the couples of minimum-energy states. Researchers had already introduced methods to determine these states and it seems their methods were not able to predict all meta-stable states. 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 1k-order anti-ferromagnetic configuration for UO$_2$. 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 initial magnetizations of U1 and U2 atoms in the 1k-order anti-ferromagnetic configuration. Using the PBEsol-GGA approximation for the exchange-correlation we obtain the ground-state properties in excellent agreement with experiments." @default.
- W3197802018 created "2021-09-13" @default.
- W3197802018 creator A5060692577 @default.
- W3197802018 date "2021-08-29" @default.
- W3197802018 modified "2023-09-27" @default.
- W3197802018 title "A DFT+U Study of the Ground State and Meta-Stable States of UO$_2$: The SMC Method" @default.
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