Designing and discovering negative thermal expansion materials is import in precisely controlled thermal expansion devices. In this work, the NTE of cubic metal fluoride VF3 with ReO3-Type was predicted by density functional theory within quasi-harmonic approximation. These results reveal that cubic VF3 displays negative thermal expansion behavior below 200 K, and the predicted minimum negative thermal expansion coefficient is approximately -6.4×10-6 K-1 at 80 K. The negative thermal expansion was mainly dominated by the prominently negative Grüneisen parameter situated at M(0.5,0.5,0) and R(0.5,0.5,0.5). The underlying mechanism was attributed to the anisotropic F atom vibration where the amplitude of transverse vibration perpendicular to V-F-V connection are much larger than that of vibration along the parallel V-F-V direction. This research provides a good understanding of relationship between NTE and crystal structure.

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