Ab initio simulation of $\mathrm{T}{\mathrm{a}}_2{\mathrm{O}}_5$: A high symmetry ground state phase with application to interface calculation

Jun-Hui Yuan, Kan-Hao Xue, Qi Chen +2

We suggest a tetragonal $I{4}_1/amd$ phase ($\eta$-phase) as the ground state of $\mathrm{T}{\mathrm{a}}_2{\mathrm{O}}_5$ at zero temperature, which is a high symmetry version of the triclinic $\gamma$-phase $\ma…