Charge Distribution in YBa2Cu3O7  and YBa2Cu4O8 by Density Functional Theory

Choon Min Cheong; Md Mahmudur Rahman; Abdul Halim Shaari; Soo Kien Chen

doi:10.4028/www.scientific.net/MSF.846.561

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HomeMaterials Science ForumMaterials Science Forum Vol. 846Charge Distribution in YBa2Cu3O7 and YBa2Cu4O8 by...

Charge Distribution in YBa₂Cu₃O₇ and YBa₂Cu₄O₈by Density Functional Theory

Abstract:

In this work, we analyze the electronic structure and charge distribution of the YBCO family compounds Y-123 and Y-124 bulk using the density functional theory. The band structures and the density of states of the compounds are shown. The charge transfers between the atoms in the two compounds are compared and discussed in detail. The lattice parameters obtained by Broyden-Fletcher-Goldfarb-Shanno (BFGS) algorithm are compared with the experimental parameters. The critical differences of the charge distribution for these two compounds are discussed.

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Materials Science Forum (Volume 846)

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561-566

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https://doi.org/10.4028/www.scientific.net/MSF.846.561

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March 2016

Authors:

Choon Min Cheong*, Md Mahmudur Rahman, Abdul Halim Shaari, Soo Kien Chen

Keywords:

Band Structure, Charge Distribution, Charge Reservoir, Cooper Pair, Density Functional Theory, Density of State, Y-123, Y-124, YBCO

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