Theoretical prediction of a charge-transfer phase transition.

ABSTRACT: Phase transition materials are attractive from the viewpoints of basic science as well as practical applications. For example, optical phase transition materials are used for optical recording media. If a phase transition in condensed matter could be predicted or designed prior to synthesizing, the development of phase transition materials will be accelerated. Herein we show a logical strategy for designing a phase transition accompanying a thermal hysteresis loop. Combining first-principles phonon mode calculations and statistical thermodynamic calculations considering cooperative interaction predicts a charge-transfer phase transition between the A-B and A+-B- phases. As an example, we demonstrate the charge-transfer phase transition on rubidium manganese hexacyanoferrate. The predicted

SUBMITTER: Tokoro H 

PROVIDER: S-EPMC5765035 | biostudies-literature | 2018 Jan

REPOSITORIES: biostudies-literature