Model selection of NiGa2S4 triangular lattice by bayesian inference

Hikaru Takenaka, Kenji Nagata, Takashi Mizokawa, Masato Okada

Research output: Contribution to journalArticle

5 Citations (Scopus)

Abstract

We propose a novel method for extracting effective classical spin Hamiltonians from mean-field type electronic structural calculations by means of the Bayesian inference. We apply the method for a NiS2 triangular lattice in NiGa2S4, where the ground state is a spin disordered state. Starting from unrestricted Hartree-Fock calculations for the spin configurations of 16 Ni sites, we estimated that not only the strongest superexchange interaction between the third nearest neighbor-sites but also those between the nearest and the second nearest neighbor-sites should be considered for the effective classical spin Hamiltonian for NiGa2S4.

Original languageEnglish
Article number124706
Journaljournal of the physical society of japan
Volume83
Issue number12
DOIs
Publication statusPublished - 2014 Dec 15

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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