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MOREIRA , I. P. R.

Last name: MOREIRA

First name: I. P. R.

October 26, 2016 (v1)

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First-principles periodic calculation of four-body spin terms in high-Tc cuprate superconductors

Moreira, I. P. R. Jiménez Calzado, Carmen Malrieu, J.P.

A general mapping between the energy of pertinent magnetic solutions and the diagonal terms of the spin Hamiltonian in a local representation provides the first general framework to extract accurate values for the many body terms of extended spin Hamiltonians from periodic first-principle calculations. Estimates of these terms for La2CuO4, the...

Uploaded on: December 4, 2022
February 27, 2015 (v1)

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A general procedure to evaluate many-body spin operator amplitudes from periodic calculations: application to cuprates

Malrieu, J.P. Illas, Francesc Jiménez Calzado, Carmen

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Uploaded on: March 24, 2023
October 26, 2016 (v1)

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Local character of magnetic coupling in ionic solids

Moreira, I. P. R. Illas, Francesc Jiménez Calzado, Carmen

Magnetic interactions in ionic solids are studied using parameter-free methods designed to provide accurate energy differences associated with quantum states defining the Heisenberg constant J. For a series of ionic solids including KNiF3, K2NiF4, KCuF3, K2CuF4, and high- Tc parent compound La2CuO4, the J experimental value is quantitatively...

Uploaded on: December 4, 2022