Publication:
Switch of thermal expansions triggered by itinerant electrons in isostructural metal trifluorides

Placeholder

Departments

School / College / Institute

Program

KU-Authors

KU Authors

Co-Authors

Qin, Feiyu
Wang, Xiaoying
Hu, Lei
Jia, Ning
Gao, Zhibin
Chen, Jun
Ding, Xiangdong
Sun, Jun

Publication Date

Language

Embargo Status

Journal Title

Journal ISSN

Volume Title

Alternative Title

Abstract

Manageable thermal expansion (MTE) of metal trifluorides can be achieved by introducing local structure distortion (LSD) in the negative thermal expansion ScF3. However, an open issue is why isostructural TiF3, free of LSD, exhibits positive thermal expansion. Herein, a combined analysis of synchrotron X-ray diffraction, X-ray pair distribution function, and rigorous first-principles calculations was performed to reveal the important role of itinerant electrons in mediating soft phonons and lattice dynamics. Metallic TiF3 demonstrates itinerant electrons and a suppressed Gru''neisen parameter gamma -20, while insulating ScF3 absence of itinerant electrons has a considerable gamma -120. With increasing electron doping concentrations in ScF3, soft phonons become hardened and the gamma is repressed significantly, identical to TiF3. The presented results update the thermal expansion transition mechanism in framework structure analogues and provide a practical approach to obtaining MTE without inducing sizable structure distortion.

Source

Publisher

American Chemical Society (ACS)

Subject

Chemistry, Inorganic, Nuclear

Citation

Has Part

Source

Inorganic Chemistry

Book Series Title

Edition

DOI

10.1021/acs.inorgchem.2c03499

item.page.datauri

Link

Rights

Copyrights Note

Endorsement

Review

Supplemented By

Referenced By

0

Views

0

Downloads

View PlumX Details