A variational first-principles framework reproduces known small polarons and predicts weakly bound large polarons with symmetry-broken degeneracies in LiF, MgO, Li2O2, and GaN.
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Variational first-principles approach to self-trapped polarons
A variational first-principles framework reproduces known small polarons and predicts weakly bound large polarons with symmetry-broken degeneracies in LiF, MgO, Li2O2, and GaN.