Theoretical study of the new compound VO2 (D)

The structural feature and the electronic properties of the newly synthesized compound VO2 (D) are theoretically studied. Our calculations reveal that all of the V ions in VO2 (D) form two types of chains. One of the chains contributes to the electronic states near the Fermi level, but the other one almost does not yet. Such discrepancy is attributed to the different strength of the VO bonds belonging to the different chains. Furthermore, it is found that one type of the VV chains characters the antiferromagnetic feature, whereas the other one is almost non-magnetic. So, the compound VO2 (D) is of one-dimensional antiferromagnetic ordering. In addition, we propose that the structural transition from VO2 (D) to the rutile-type VO2 (R) is driven by three vibrational modes. The transition temperature is estimated to be about 600 K, being consistent with experiment.

► The structure and the electronic properties of VO2 (D) are theoretically revealed.
► It is found that the compound VO2 (D) is of one-dimensional antiferromagnetic ordering.
► The transition from VO2 (D) to VO2 (R) is driven by three vibrational modes.