Ab initio periodic approach to electronic structure and magnetic exchange in (formula presented) (A=Ca, Sr and (formula presented) high-(formula presented) superconductor parent compounds

Abstract

The electronic structure of (formula presented) (formula presented) and (formula presented) compounds is investigated by means of the periodic unrestricted Hartree-Fock (UHF) method using the linear combination of atomic orbitals approach (LCAO). The relative stability of different alternative structures is discussed. All the systems are described as insulators with strong ionic character and well localized spin moments on the Cu atoms. The O (formula presented) nature of the highest occupied bands is clear, supporting the charge transfer nature of this kind of narrow band systems; optical gaps are however, overestimated. The magnetic ordering of these materials is two dimensional in nature with almost independent antiferromagnetic (formula presented) planes with (formula presented) The in–plane nearest (formula presented) and next-nearest (formula presented) magnetic coupling constants are antiferromagnetic and much larger than the interplane interactions (formula presented) with (formula presented) The relative values of the magnetic constants are in qualitative agreement with available experimental results. None of the analyzed properties provide differences between the various compounds so relevant to limit the possible development of a superconducting phase. On the contrary, the close similarity between them suggest that kinetic limitations in the doping process can be responsible of the fact that no superconducting transition has been observed in (formula presented) and in the (formula presented) phase of (formula presented) and (formula presented). © 2003 The American Physical Society.