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https://doi.org/10.7566/jpscp....
Article . 2014 . Peer-reviewed
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Description of Delocalized Electrons in Negative Ions Leading to Peculiar Ionic Material Properties such as Antiferromagnetism Using the SIWB Method in a Density Functional Theory

Authors: Kimichika Fukushima;

Description of Delocalized Electrons in Negative Ions Leading to Peculiar Ionic Material Properties such as Antiferromagnetism Using the SIWB Method in a Density Functional Theory

Abstract

Since the 1930s and until recently, the antiferromagnetism prediction in a density functional theory (DFT) had failed. The anion (negative ion) O in Cu oxide anitiferromagnets is stable, but an isolated O is not observed in a vacuum, although an isolated O is observed experimentally in a vacuum. The conventional discrete variational (DV) method in a DFT uses atomic orbital basis functions calculated numerically. The DV method adds a well potential to the potential for electrons to stabilize the basis set, and the radius and depth of the well are not determined uniquely, with the usual well depth having the relatively deep value of 1 Eh. To overcome this difficulty for antiferromagnetism, the present author has developed the SIWB (surrounding or solid Coulomb-potential-induced well for basis set) method to improve the anion basis set. The SIWB method uniquely determines the well depth considering the Coulomb potential from surrounding nuclei and electron clouds for the negative ion. The SIWB method also uniquely sets the well radius to Req, which is the distance between the anion nucleus and a point where the electronic charge density of the anion coincides with that of the nearest cation. The anion well depth determined from SIWB is shallower, improving the basis set for delocalizing electrons on the negative ion site, and reproduces the antiferromagnetism in a DFT.

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
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