Electronic Structure of Muonated La2CuO4

Ainul Fauzeeha Rozlan; Sulaiman Shukri; M.I. Mohamed-Ibrahim; Isao Watanabe

doi:10.4028/www.scientific.net/MSF.827.240

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HomeMaterials Science ForumMaterials Science Forum Vol. 827Electronic Structure of Muonated La2CuO4

Electronic Structure of Muonated La₂CuO₄

Abstract:

We have performed First Principle computational studies utilizing Molecular-Orbital (MO) Cluster method to examine the electronic structure of muonated La₂CuO₄. Based on recent works, we investigated three suggested muon sites in La₂CuO₄. Two possible muon sites are located near the apical oxygen O(a), and the other one is near the planar oxygen O(p). The calculations were performed at the HF/Gen level of theory. The results of our investigation show that there is a very significant covalency effect between copper and oxygen. In the pure system, the effective charge on Cu is 0.77 while the charge on the oxygens is around –1.8. In the muonated system, the charge on Cu reduces to 0.58. The spin density at Cu is 0.78 in the pure system and becomes 0.70 when muon is added. As for the muon, the charge and spin density are +0.22 and –0.0026 respectively.

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Materials Science Forum (Volume 827)

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240-242

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https://doi.org/10.4028/www.scientific.net/MSF.827.240

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Online since:

August 2015

Authors:

Ainul Fauzeeha Rozlan*, Sulaiman Shukri, M.I. Mohamed-Ibrahim, Isao Watanabe

Keywords:

Copper Oxide Superconductor, Hyperfine Interaction, Muonium

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