<i>Ab initio</i>theory of polarons: Formalism and applications

Abstract

A new method enables $a\phantom{\rule{0}{0ex}}b\phantom{\rule{0.333em}{0ex}}i\phantom{\rule{0}{0ex}}n\phantom{\rule{0}{0ex}}i\phantom{\rule{0}{0ex}}t\phantom{\rule{0}{0ex}}i\phantom{\rule{0}{0ex}}o$ calculations of large and small polarons on the same footing. The authors develop the theory and computational methodology required to determine the ground-state energy and wave functions of electron and hole polarons in semiconductors and insulators, without performing explicit supercell calculations. As initial applications, the authors investigate polarons in LiF and Li${}_{2}$O${}_{2}$.