Procedures for Assessing the Stability of Proposed Topological Materials
Jeonghwan Ahn,
Seoung-Hun Kang,
Mao-Hua Du
et al.
Abstract:We investigate the stability of MnPb 2 Bi 2 Te 6 (MPBT), which is predicted to be a magnetic topological insulator (TI), using density functional theory calculations. Our analysis includes various measures such as enthalpies of formation, Helmholtz free energies, defect formation energies, and dynamical stability. Our thermodynamic analysis shows that the phonon contribution to the energy gain from finite temperature is estimated to be less than 10 meV/atom, which may not be sufficient to stabilize MPBT at hig… Show more
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