Electronic structure of non-stoichiometric ZrCuSiAs-like layered LaZnAsO1–δ compositions: FLAPW-GGA modeling

Аннотация

Features of the electronic structure of layered ZrCuSiAs-like LaZnAsO_1–δ phases at δ = 0.11 and 0.44 are briefly discussed based on the results of ab initio calculations. It is shown that the effect of oxygen vacancies on the electronic structure of non-stoichiometric phases is equivalent to the effect of an electron dopant and the charge compensation occurs inside [La–O] structural blocks due to variation of the occupation of lanthanum electronic states.