2022
DOI: 10.48550/arxiv.2207.12143
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A deep investigation of NiO and MnO through the first principle calculations and Monte Carlo simulations

Abstract: In this study, we use DFT+U to derive spin model Hamiltonians consisting of Heisenberg exchange interactions up to the fourth nearest neighbors and bi-quadratic interactions. We map DFT+U results of several magnetic configurations to the Heisenberg spin model Hamiltonian to estimate Heisenberg exchanges. We demonstrate that the number of magnetic configurations should be at least twice the number of exchange parameters to estimate exchange parameters correctly. To calculate biquadratic interaction, we propose … Show more

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