{"paper":{"title":"Prediction for the singlet-triplet excitation energy for the spinel MgTi$_2$O$_4$ using first-principles diffusion Monte Carlo","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":[],"primary_cat":"cond-mat.str-el","authors_text":"Brian Busemeyer, Gregory J. MacDougall, Lucas K. Wagner","submitted_at":"2018-11-02T16:34:13Z","abstract_excerpt":"The spinel, MgTi$_2$O$_4$, undergoes a transition into a dimerized state at low temperatures that is expected to be a spin singlet. However, no signature of a singlet-triplet transition has been discovered, in part due to the difficulty of predicting the energy of the transition from theory. We find that the dimers of MgTi$_2$O$_4$ can be described by a Heisenberg model with very small interactions between different dimers. Using high-accuracy first-principles quantum Monte Carlo combined with a novel model-fitting approach, we predict the singlet-triplet gap of these dimers to be 350(50) meV,"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1811.00969","kind":"arxiv","version":1},"verdict":{"id":null,"model_set":{},"created_at":null,"strongest_claim":"","one_line_summary":"","pipeline_version":null,"weakest_assumption":"","pith_extraction_headline":""},"references":{"count":0,"sample":[],"resolved_work":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57","internal_anchors":0},"formal_canon":{"evidence_count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"author_claims":{"count":0,"strong_count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"builder_version":"pith-number-builder-2026-05-17-v1"}