Exploring Cation Selection and Disorder within Entropy-Driven $A_6{B}_2$O${}_{17}$ ($A$=Zr/Hf, $B$=Nb/Ta) Oxides

Jacob T. Sivak, R. Jackson Spurling, Jon-Paul Maria +1

We investigate the local atomic and electronic structure, thermodynamic stability, and defect chemistry of $A_6{B}_2$O${}_{17}$ ($A$ = Zr/Hf, $B$ = Nb/Ta) oxides using first-princi…