First principles electronic and elastic properties of fresnoite Ba2TiSi2O8

From Hepplestone Research Group
Jump to navigation Jump to search

This paper outlines a theoretical study of the material fresnoite - Ba2TiSi2O8 (BTSO). This has been done using density functional theory (DFT) using the PBE functional for the electronic and elastic properties. The band structure and band gap using the hybrid functional, HSE06, is also reported here.

Electronic properties such as the Bader charge, band structure, density of states, species- and atom-projected density of states are presented here (obtained and presented using both PBE and HSE06). The electronic contributions to the static and high-frequency permittivities along X and Z are also presented (obtained using PBE).

Mechanical properties such as the bulk, shear and Young’s moduli are calculated. The elastic tensor values and the Raman-activated phonon frequencies are also presented. All mechanical properties are obtained using PBE.

Link to paper