V2O3的电子结构：LDA - $N$ MTO计算的Wannier轨道
Electronic structure of V2O3: Wannier orbitals from LDA-$N$MTO calculations
摘要：
在局域密度近似的框架下，利用基于松饼-丁轨道（MTO）的NMTO-下折叠方法，构造了顺磁相V2 O3中$t_{2g}$带流形的Wannier轨道.在构造的Wannier函数基中的单电子哈密顿量的实空间表示表明，与流行的看法相反，平面内跳跃相互作用与垂直对跳跃一样重要。遵循Di Matteo { \it et.al.}的语言，[Phys.Rev.B65，054413（2002）]，这意味着V2 O3的问题属于原子范围而不是分子范围。我们还重复了我们的建设过程中的低温单斜相，跳跃相互作用的变化被发现是不显着的。
英文摘要：
Using muffin-tin orbital (MTO) based NMTO-downfolding procedure within the framework of local density approximation, we construct the Wannier orbitals for the $t_{2g}$ manifold of bands in V2O3 in the paramagnetic phase. The real space representation of the one-electron Hamiltonian in the constructed Wannier function basis shows that, contrary to the popular belief, the in-plane hopping interactions are as important as the vertical pair hopping. Following the language of Di Matteo {\it et.al.} [Phys. Rev. B 65, 054413 (2002)], this implies, the problem of V2O3 falls in the atomic regime rather than in the molecular regime. We have also repeated our construction procedure in the low temperature monoclinic phase, for which the changes in hopping interactions are found not to be dramatic.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
