1. ALAIN SECOND DZABANA HONGUELET - Faculty of Science and Technology, Marien Ngouabi University, Congo Brazzaville.
Research Group on the Physical and Chemical Properties of Materials, Congo Brazzaville.
Association Alpha Sciences Beta Technologies, Congo Brazzville.
2. TIMOTHEE NSONGO - Faculty of Science and Technology, Marien Ngouabi University, Congo Brazzaville.
Research Group on the Physical and Chemical Properties of Materials, Congo Brazzaville.
Centre for Geological and Mining Research, Congo Brazzaville.
In this work, we studied the mechanical and electronic properties of the WO3 cubic phase using Density Functional Theory (DFT) with the Generalised Gradient Approximation (GGA). The results obtained for the mechanical properties following geometric optimisation show that the crystalline parameter a(A)=3.835863 for a volume V(A3)=56.4403 . The elastic constants obtained are such that C11=579.5320, C12=29.0545 C44=70.54350 confirm the stability of the cubic phase of WO3 with the modulus of compressibility B(Gpa)= 212.5470 and the Young's modulus E(Gpa )=369.0477. We obtained a Debye temperature of 558.5640 K and showed that cubic WO3 exhibits anisotropy for the transverse propagation mode in the [100] and [110] directions. For the lectronic structure, we obtained a gap equal to 0.642 eV. These results from the classical DFT are in good agreement with the theoretical results obtained by the GGA+U approximation (U Hubbard parameter)..
Tungsten Trioxide, Band Structure, Density of States, Elastic Constants, Elastic Moduli, Debye Temperature, Band Structure, Density of States.