TY - JOUR
T1 - Electronic structure and properties of YBa2Cu4O8
AU - Yu, Jaejun
AU - Park, Key Taeck
AU - Freeman, A. J.
N1 - Funding Information:
We are grateful to N. Hamada for stimulating dis-cussionsa nd information and for encouragemenat nd cooperation in setting up this work. Work supported by the National ScienceF oundation (DMR85-20280 through the Nortwesthern University Materials Re-searchC enter and a computing grant at the National Center for SupercomputerA pplications at the University of Illinois, Urbana/Champaign), by the Office of Naval Research (Grant No. NOOO14-89-J-1290) and by a computing grant at the NASA Ames Supercomputing Center.
PY - 1991/1/1
Y1 - 1991/1/1
N2 - The electronic structure and properties of the new high-Tc superconductor, YBa2Cu4O8 (called Y124), have been determined using the local-density full potential linearized augmented plane wave method. Despite the additional layer of Cu(1)-O(1) chains relative to YBa2Cu3O7 (called Y123): (i) the band structure at and near EF is simplified with the absence of the Cu(1)-O(1) dpπ band which plagued the Y123 results; (ii) the Fermi surface is also simplified, shows greater nestings, but still cannot be represented by a simple nearest neighbor tight-binding Hamiltonian model; (iii) the density of states of EF is one-half of that in Y123 (in good agreement with experiment). Further, as a result of (i) and (iii) together with the lower Madelung potential at the O(1) sites, which leads to the higher binding energy for O(1) the Cu(1)-O(1) chains are now stable and Y124 should be stable in its oxygen stoichiometry - as its observed.
AB - The electronic structure and properties of the new high-Tc superconductor, YBa2Cu4O8 (called Y124), have been determined using the local-density full potential linearized augmented plane wave method. Despite the additional layer of Cu(1)-O(1) chains relative to YBa2Cu3O7 (called Y123): (i) the band structure at and near EF is simplified with the absence of the Cu(1)-O(1) dpπ band which plagued the Y123 results; (ii) the Fermi surface is also simplified, shows greater nestings, but still cannot be represented by a simple nearest neighbor tight-binding Hamiltonian model; (iii) the density of states of EF is one-half of that in Y123 (in good agreement with experiment). Further, as a result of (i) and (iii) together with the lower Madelung potential at the O(1) sites, which leads to the higher binding energy for O(1) the Cu(1)-O(1) chains are now stable and Y124 should be stable in its oxygen stoichiometry - as its observed.
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U2 - 10.1016/0921-4534(91)90215-K
DO - 10.1016/0921-4534(91)90215-K
M3 - Article
AN - SCOPUS:18144370366
VL - 172
SP - 467
EP - 476
JO - Physica C: Superconductivity and its Applications
JF - Physica C: Superconductivity and its Applications
SN - 0921-4534
IS - 5-6
ER -