A nine-fold coordinated vanadium by oxygen in V2O3 from first-principles calculations

作者：Zhang Q^*; Wu X; Qin S

来源：European Physical Journal B, 2012, 85(8): 267.

DOI：10.1140/epjb/e2012-30343-4

Crystal structural stability of V2O3 under high pressure has been investigated by first-principles calculations. Our results demonstrate that the phase-transition sequence of V2O3 is from corundum structure to Gd2S3-type structure at 30 GPa, then to the Th2S3-type structure at 52 GPa, finally to the Os2Al3-type structure at 257 GPa. The latest Os2Al3-type structure with nine-fold coordinated cation is denser than previous reported models in sesquioxides, which is vibrationally stable at least at 329 GPa supported by its phonon spectrum. According to the contributions of different components to enthalpy, the Gd2S3-to-Th2S3 and Th2S3-to-Os2Al3 transitions are mainly caused by the volume contraction.

• 出版日期2012-8
• 单位北京大学