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- W3207130692 abstract "In the context of the modified Becke-Johnson (mBJ) potential, we recently underlined that $overline{g}$, the average of $|ensuremath{nabla}ensuremath{rho}|/ensuremath{rho}$ in the unit cell, has markedly different values in transition-metal oxides and pure transition metals [Tran et al., J. Appl. Phys. 126, 110902 (2019)]. However, since $overline{g}$ is a constant it is not able to provide local information about a particular atom in the system. Furthermore, while $overline{g}$ can be used only for periodic bulk solids, a local (i.e., position-dependent) version would allow us to consider also low-dimensional systems and interfaces. Such a local function has been proposed by Rauch et al. [J. Chem. Theory Comput. 16, 2654 (2020)] for the local mBJ potential. Actually, a local version of $overline{g}$, or of another similar quantity like the reduced density gradient $overline{s}$, could also be used in the framework of other methods. Here, we explored the idea to use such a local function $stackrel{ifmmode tilde{}else ~{}fi{}}{g}$ (or $stackrel{ifmmode tilde{}else ~{}fi{}}{s}$), defined as the average of $g$ (or $s$) over a certain region around a transition-metal atom, to estimate the degree of on-site correlation on this atom. We found a large difference in our correlation estimators between noncorrelated and correlated materials, proving its usefulness and reliability. Our estimators can subsequently be used to determine whether or not a Hubbard $U$ on-site correction in the density functional theory (DFT)$+U$ method should be applied to a particular atom. This is particularly interesting in cases where the degree of correlation of the transition-metal atoms is not clear, like interfaces between correlated and noncorrelated materials or oxygen-covered metal surfaces. In such cases, our estimators could also be used for an interpolation of $U$ between correlated and noncorrelated atoms." @default.
- W3207130692 created "2021-10-25" @default.
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- W3207130692 date "2021-10-19" @default.
- W3207130692 modified "2023-10-03" @default.
- W3207130692 title "Density analysis for estimating the degree of on-site correlation on transition-metal atoms in extended systems" @default.
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- W3207130692 doi "https://doi.org/10.1103/physrevb.104.155127" @default.
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