Bayesian approach to effective model of NiGa2S4 triangular lattice with Boltzmann factor

Hikaru Takenaka, Kenji Nagata, Takashi Mizokawa, Masato Okada

Research output: Contribution to journalArticlepeer-review

2 Citations (Scopus)

Abstract

We propose a method for inducting the Boltzmann factor to extract effective classical spin Hamiltonians from meanfield-type electronic structural calculations by means of the Bayesian inference. This method enables us to compare electronic structural calculations with experiments according to the classical model at a finite temperature. Application of this method to the unrestricted Hartree-Fock calculations for NiGa2S4 led to the estimation that the superexchange interaction between the nearest neighbor sites is ferromagnetic at low temperature, which is consistent with magnetic experiment results. This supports the theory that competition between the antiferromagnetic third neighbor interaction and ferromagnetic nearest neighbor interaction may lead to the quantum spin liquid in NiGa2S4.

Original languageEnglish
Article number124003
Journaljournal of the physical society of japan
Volume85
Issue number12
DOIs
Publication statusPublished - 2016 Dec 15

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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