(Color online) Partial unit cell of the pyrochlore. In the space group with the origin chosen at the site, the , , O, and atoms occupy the , (0, 0, 0), , and positions, respectively.
The calculated total density of state (DOS) of (a) and atomic projected DOSs (PDOSs) on La (b), Hf (c), O (d), and (e).
The calculated DOS of (a) and atomic PDOSs on Gd (b), Hf (c), O (d), and (e).
The calculated electronic band structures of (top) and (bottom). The position of the Fermi level is set to be at .
Calculated structural ( and Gd) parameters comparing with available experimental and theoretical values.
The calculated formation energies (eV) of defects.
Overlap populations for ( and Gd).
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