First-principles study of oxygen ordering in YBa2Cu3O7-x

• We have performed first-principles calculations considering different patterns of oxygen/vacancy ordering in the Cu-O chains of YBa2Cu3O7-x. From the total-energy values we determine the effective interactions of the oxygen atoms within the basal plane by using the cluster expansion technique. Furthermore, we discuss the effect of ordering to the density of states at the Fermi level.

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NATURVETENSKAP  -- Fysik (hsv//swe)

NATURAL SCIENCES  -- Physical Sciences (hsv//eng)

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