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Creators/Authors contains: "Sharma, Shambhu Bhandari"

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  1. This work, titled Signature of low-dimensional quasi-F centers in zirconium- rich electrides, presents our newly discovered electride materials amongst zirconium-rich alloys, where non-nuclear interstitial anionic electrons (IAEs), or quasi-F centers, are trapped within the positively charged lattice framework. We utilized quantum mechanical density functional theory (DFT), implemented in the standard Vienna ab initio simulation package (VASP) software program, to investigate the localization of such IAEs within the lattice void spaces. Our electronic-structure calculations confirm the existence and stability of a one-dimensional distribution of localized IAEs interconnected with delocalized electron channels, which is different from other ordinary compounds. Because of their exotic electron-rich properties, electrides have become intriguing materials for a myriad of theoretical and experimental researchers, who seek to understand their unique technological applications in superconductivity, catalytic oxidation, electron emission, reversible hydrogen storage and non-linear optics, and as anode materials in batteries. Indeed, the discovery of electrides is a challenge, and they are still an under-explored class of materials, with only a few electrides being known to date. Herein, we identified novel electride members in Zr2X (X = O, Se, and Te) via several computational insights, which have not been reported yet in the literature. 
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