Unusual structural tuning of magnetism in cuprate perovskites

Abstract

Understanding the structural underpinnings of magnetism is of great fundamental and practical interest. Se_{1-x}Te_{x}CuO_{3} alloys are model systems for the study of this question, as composition-induced structural changes control their magnetic interactions. Our work reveals that this structural tuning is associated with the position of the supposedly dummy atoms Se and Te relative to the super-exchange (SE) Cu--O--Cu paths, and not with the SE angles as previously thought. We use density functional theory, tight-binding, and exact diagonalization methods to unveil the cause of this surprising effect and hint at new ways of engineering magnetic interactions in solids.

arXiv comment4 pages, with 4 postscript figures embedded. Uses REVTEX4 and graphicx macros

References in corpus (5)

• A linear response approach to the calculation of the effective interaction parameters in the LDA+U method
• Magnetodielectric Effects from Spin Fluctuations in Isostructural Ferromagnetic and Antiferromagnetic Systems
• Anisotropic Spin Hamiltonians due to Spin-Orbit and Coulomb Exchange Interactions
• Insulating Ferromagnetism in La${}_4$Ba${}_2$Cu${}_2$O${}_{10}$: an \textit{Ab Initio} Wannier Function Analysis
• Electronic structure and magnetic properties of the linear chain cuprates Sr_2CuO_3 and Ca_2CuO_3

Cited by in corpus (2)

• First principles study of the multiferroics BiFeO${}_3$, Bi${}_2$FeCrO${}_6$, and BiCrO${}_3$: Structure, polarization, and magnetic ordering temperature
• Spin-phonon coupling effects in transition-metal perovskites:a DFT+$U$ and hybrid-functional study