Calculated magnetic exchange interactions in high-temperature superconductors

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Xiangang Wan,¹ Thomas A. Maier,² and Sergej Y. Savrasov³
¹Department of Physics and National Laboratory of Solid State Microstructures, Nanjing University, Nanjing 210093, China
²Center for Nanophase Materials Sciences and Computer Science and Mathematics Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA
³Department of Physics, University of California, Davis, One Shields Avenue, Davis, California 95616, USA

Received 24 October 2008; published 17 April 2009

Usinga first-principles linear-response approach, we study the magnetic exchange interactionsJ for a series of superconducting cuprates. We reproduce theobserved spin-wave dispersions together with other experimental trends, and showthat different cuprates have similar Js regardless of their T_c.The nearest-neighbor J is not sensitive to the hole doping,which agrees with recent experiments. For the undoped cuprates, thesecond-nearest-neighbor J is ferromagnetic, but changes its sign with holedoping. We also find that, in contrast to the hoppingintegral, the exchange interaction is not sensitive to the positionof apical oxygen. To see the effect of the long-rangenature of the exchange on the superconducting T_c, we studythe dynamical spin susceptibility chi (q, omega ) within the t-J model usinga dynamical cluster approximation.

URL:	http://link.aps.org/doi/10.1103/PhysRevB.79.155114
DOI:	10.1103/PhysRevB.79.155114
PACS:	75.30.Et; 71.15.-m; 75.10.-b; 74.20.Mn 75.30.Et Exchange and superexchange interactions in magnetically ordered materials 71.15.-m Methods of electronic structure calculations (condensed matter) 75.10.-b General theory and models of magnetic ordering 74.20.Mn Nonconventional mechanisms of superconductivity YEAR: 2009
KEYWORDS:	ab initio calculations, doping, exchange interactions (electron), ferromagnetism, high-temperature superconductors, hopping conduction, magnetic susceptibility, spin waves, t-J model

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