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Mechanisms for higher in copper oxide superconductors: Ideas from band calculations
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Image of FIG. 1.
FIG. 1.

The DOS near for . The arrows with the numbers indicate the rigid band position of at the respective doping (holes/Cu). For 0.5 holes, would be at −30 mRy.


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Table I.

Ab initio LMTO results for periodic La/Ba substitution along . The doping is in holes per Cu, and is the fraction of Ba occupation within the doped rows ( is for two adjacent rows of complete La/Ba exchange). The periodicity is the distance (in units) between the doped rows. The (in states/Ry/Cu) is obtained from a rigid band shift (to account for ) on the DOS of undoped , shown in Fig. 1. The largest charges (, electrons per Cu) and attractive potential shifts on Cu ( and mRy) are in regions far from the Ba dopants.

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Table II.

The required spacing ( in units of ) between Ba-rich rows for optimal enhancement of the DOS at for some dopings. The unenhanced is in states/Ry/Cu, and in mRy. is a fictive doping, and as in Table I.

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Table III.

Results from VCA and LMTO supercells for perpendicular modulations at different dopings (holes/Cu). Smallest and largest charges ( and in electrons/Cu), average, and maximum of the absolute values of magnetic moments ( and in ) on Cu for different configurations of LBCO. All Cu sites are equal in the results from VCA. Three results for different positions of the two La–Ba substitutions are noted plane, column, and zigzag. The imposed AFM states are obtained by applied magnetic fields ±5 mRy on all Cu. The last column shows that a FM moment remains in two cases.


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Scitation: Mechanisms for higher TC in copper oxide superconductors: Ideas from band calculations