Revisiting the topological properties of XMg2Bi2 (X = Ca, Sr, Ba, Yb and Eu)

Density functional theory is known to underestimate band gaps in semiconductors and to over- estimate inverted band gaps, frequently exaggerating the predicted size of the topological phase diagram of materials.

Density functional theory is known to underestimate band gaps in semiconductors and to over- estimate inverted band gaps, frequently exaggerating the predicted size of the topological phase diagram of materials. Employing hybrid functionals and calculating the topological…