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A theoretical study of the magnetic properties of the infinite‐layer superconductor
Author(s) -
De La Mora Pablo,
Tavizón Gustavo
Publication year - 2000
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/1097-461x(2000)80:3<499::aid-qua20>3.0.co;2-h
Subject(s) - antiferromagnetism , condensed matter physics , superconductivity , atomic orbital , density functional theory , yttrium , density of states , doping , fermi level , chemistry , physics , quantum mechanics , computational chemistry , electron , oxide , organic chemistry
The antiferromagnetic state of the undoped CaCuO 2 superconductor cannot be easily obtained by a first principles calculation. In this article a simple model is presented to approximately calculate this state using linearized augmented plane wave based on density functional theory. By studying the density of states it is shown that the antiferromagnetism is originated exclusively in the Cu: d orbitals and that the major effect is around the Fermi energy. This model is later applied to (Y x Ca 1− x )CuO 2 and (Nd x Ca 1− x )CuO 2 . For the yttrium compound at “low” doping (25%) antiferromagnetism diminishes but is not destroyed, but at higher doping (50%) it is destroyed. For the neodymium compound the main feature at the Fermi energy is the Nd:4 f , which is so strong that destroys the antiferromagnetism of copper atoms. © 2000 John Wiley & Sons, Inc. Int J Quant Chem 80: 499–506, 2000