AI Summary & Key Takeaways
AI InsightThe results show thatWO3is a semiconductor in all four crystal structures with zero total magnetization.Moreover, tungsten trioxide has a direct band gap in the range of visible wavelength that improves its optical applicationspotentially.
📌 3 Key Takeaways
Abstract
Tungsten trioxide (WO3) is an intermediate product in the recovery of tungsten from its minerals. Recently,it has attracted increasing attention due to its exclusive structural properties and its high potential in electronicapplications. The crystal lattice of tungsten trioxide is highly dependent on temperature. In this paper we investigated theequilibrium structure of tungsten trioxide in four crystal systems, i.e. monoclinic system, tetragonal system, orthorhombicsystem, and cubic system. We did our rst principle calculations using a pseudopotential model based on the spindependent density functional theory and implementing generalized gradient approximation for exchange correlationenergy. In each case, we calculated total energy, Fermi energy, band structure, and density of states and then we madecomparisons. The results show thatWO3is a semiconductor in all four crystal structures with zero total magnetization.Moreover, tungsten trioxide has a direct band gap in the range of visible wavelength that improves its optical applicationspotentially.