Thermodynamic Properties and Phase Equilibria in Ba–Sn Alloys

Oxygen-vacancy-induced magnetism in anti-perovskite topological Dirac semimetal Ba3SnO

“…However, it is evident that our APW+lo based results are in better agreement with experiment compared to previous DFT calculations performed using the projector augmented-wave method 40 For the four Ba based binary and ternary compounds listed in Table 1, we can define the enthalpies of formation as the difference in the DFT calculated total energies of the compounds and their constituent elemental species in their standard reference states 48 . Using the formulas (1) [50][51][52] . The deviation of the theoretically calculated enthalpies of formation for Ba 2 Sn and BaSn from high temperature experimental data has also been observed in previous DFT works 40 .…”

“…Therefore, binding properties inside and among AB and A 2 O layers might be responsible for the size of the band overlap that result in insulating and semimetallic character of the band structure. Since the binary competing phases CaSn and BaSn of CSO and BSO are already known to be metallic in nature52,67 , it can further be inferred that the degree of metallic bonding in the AB layer of A 3 BO anti-perovskites should relate with the size of band overlap. In order to examine the role of metallic bonding on the size of overlap within the AB and A 2 O layers of CSO and BSO, we have computed the electron localization function (ELF) for these two compounds, which are presented in Fig.4(a) & 4(b).…”