The electronics structures of small strained rings. An investigation of the interaction between the oxygen and the π orbitals in 3-methyleneoxetane and 3-oxetanone

Analysis of the Electron Localization, t

Analysis of the Electron Localization, the Anisotropy of Electrical Conductivity, the Orbital Ordering, and Spin-Exchange Interactions in BaVS3 on the Basis of First Principles and Semi-empirical Electronic Structure Calculations

✍ M.-H. Whangbo; H.-J. Koo; D. Dai; A. Villesuzanne 📂 Article 📅 2002 🏛 Elsevier Science 🌐 English ⚖ 425 KB

The electrical transport and magnetic properties of BaVS 3 , made up of individual VS 3 octahedral chains, were examined on the basis of 5rst principles and tight-binding electronic structure calculations. The electrical conductivity of BaVS 3 is nearly isotropic despite its one-dimensional structur