Predicting ground-state configurations and electronic properties of the thermoelectric clathrates Ba${}_8$Al${}_x$Si${}_{46-x}$ and Sr${}_8$Al${}_x$Si${}_{46-x}$

Maria Troppenz, Santiago Rigamonti, Claudia Draxl

The structural and electronic properties of the clathrate compounds Ba${}_8$Al${}_x$Si${}_{46-x}$ and Sr${}_8$Al${}_x$Si${}_{46-x}$ are studied from first principles, considering an Al…