Negative thermal expansion in hexagonal VF3 predicted by first-principles calculation

Abstract

Abstract Searching negative thermal expansion (NTE) materials is challenging. Herein, hexagonal VF3 is predicted as a new NTE material for the first time. VF3 displays NTE property in the temperature range from 0 to 380 K, and the minimum NTE coefficient(α) is approximately −4.68 × 10−6 K−1 at 120 K. The NTE mechanism was ascribed to the vibrations of F atom with larger atomic displacement parameters, which dominates the negative Grüneisen parameters. The difference of minimum NTE coefficient between VF3 and TiF3 might be caused by their different chemical bond strength between Ti–F and V–F. This research provides a deeper understanding between NTE and crystal structure.