Toward exact predictions of spin-phonon relaxation times: An ab initio implementation of open quantum systems theory.

ABSTRACT: Spin-phonon coupling is the main driver of spin relaxation and decoherence in solid-state semiconductors at finite temperature. Controlling this interaction is a central problem for many disciplines, ranging from magnetic resonance to quantum technologies. Spin relaxation theories have been developed for almost a century but often use a phenomenological description of phonons and their coupling to spin, resulting in a nonpredictive tool and hindering our detailed understanding of spin dynamics. Here, we combine time-local master equations up to the fourth order with advanced electronic structure methods and perform predictions of spin-phonon relaxation time for a series of solid-state coordination compounds based on both transition metals and lanthanide Kramers ions. The agreement between

SUBMITTER: Lunghi A 

PROVIDER: S-EPMC9355363 | biostudies-literature | 2022 Aug

REPOSITORIES: biostudies-literature