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Strategies For Increasing The Néel Temperature Of Magnetoelectric Fe2Teo6, Sai Mu, Kirill D. Belashchenko

Department of Physics and Astronomy: Faculty Publications

Ways to increase the Néel temperature T_N in the magnetoelectric Fe₂TeO₆ antiferromagnet are explored with the help of first-principles calculations. Substitution of larger ions like Zr or Hf for tellurium increases the superexchange angles. The compensating O vacancies tend to form bound complexes with Zr dopants, which do not degrade the electronic band gap. T_N is estimated to increase by 15% at 12.5% Te → Zr substitution with such compensation. Substitution of N for O is favorable due to the decreased charge-transfer gap. The overall effect for N³⁻ substitution compensated by O vacancies …