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Physical Review B
The magnetic ground state of Fe-doped rutile TiO 2 , an oxide-based dilute magnetic semiconductor, has been investigated within the hybrid-exchange approximation to density-functional theory. Fe x Ti 1−x O 2 with x = 0.125 has been simulated by means of a 24-atom supercell with Fe doped substitutionally for Ti and this is established as the dilute limit through explicit comparison with calculations on a 192-atom supercell ͑x = 0.0156͒. A detailed study of the nature and stability of thedoi:10.1103/physrevb.75.165201 fatcat:uu474ueoqbcb5dmevtq5ec4aya