Examination of the interactions M−OH2and MOH2...OH2based on semi-empirical calculations of the electronic structure of partly hydrated cations

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