Theoretical study of the new compound VO2 (D)
Theoretical study of the new compound VO2 (D)
复制标题
新型化合物VO2的理论研究（D）
DOI：
10.1016/j.physleta.2011.08.004
复制
发表时间：
2011-09-12
影响因子：
2.6
通讯作者：
Pan, B. C.
中科院分区：
文献类型：
--
作者：
Qu, B. Y.;Liu, Liang;Pan, B. C.
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 V-O bonds belonging to the different chains. Furthermore, it is found that one type of the V-V 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. (C) 2011 Elsevier B.V. All rights reserved.
