Abstract
Structural and electronic properties of cubic Ba2MgWO6 materials doped with Mo, Ti, La, Nd, Eu, Er, and Lu have been investigated within the density functional theory. The findings presented in this work suggest possible strategies for band gap engineering in Ba2MgWO6 and predicts the effects of La and Ti doping, i.e., the formation of (Ba,La)2Mg(W,Ti)O6 solid solutions, on the electronic structure of this system. The doping with rare-earth ions leads to a metallic character and a complex structure of the 4f contributions to the density of states of the resulting materials. Such systems with an oxygen vacancy included exhibit a reduced oxidation state of dopant ions and formation of additional bands below the conduction band minimum of the host Ba2MgWO6 material.
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