Quantum chemical formulation of high-Tc superconductivity applied to 
-FeSe
Source: Phys. Rev. B 82, 064508 (2010); doi:10.1103/PhysRevB.82.064508
Published 12 August 2010
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High-Tc superconductivity (HTS) in the cuprates is revisited and employed to interpret the superconductivity phenomenon in -FeSe. HTS in -FeSe is proposed to emerge from accidental near degeneracy among spin zero Fe2+ states on a magnetic sublattice in a magnetically inhomogeneous reference state illustrated by density-functional theory calculations. The spin zero Fe2+ ions sublattice is embedded in a second sublattice, which displays antiferromagnetic order. Existence of the latter enforces the former, and causes the violation of Hun
s rule. Detailed contact with the conceptual understanding of superconductivity in the cuprates is made.
©2010 The American Physical Society
-FeSe. HTS in -FeSe is proposed to emerge from accidental near degeneracy among spin zero Fe2+ states on a magnetic sublattice in a magnetically inhomogeneous reference state illustrated by density-functional theory calculations. The spin zero Fe2+ ions sublattice is embedded in a second sublattice, which displays antiferromagnetic order. Existence of the latter enforces the former, and causes the violation of Hun| History: | Received 15 March 2010; revised 11 July 2010; published 12 August 2010 |
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http://link.aps.org/abstract/PRB/v82/e064508 |
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