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A superexchange mechanism between Eu^2+ 4f spins via the 3d states of nonmagnetic Ti^4+ ions is proposed through first-principles calculations based on a hybrid Hartree-Fock density functional approach to explain G-type antiferromagnetism in EuTiO3. This mechanism is supported by systematic calculations for related Eu2+-based perovskite oxides. In EuTiO3, the competition between the antiferromagnetic superexchange and an indirect ferromagnetic exchange via the Eu 5d states leads to a delicate balance between antiferromagnetic and ferromagnetic phases. The superexchange mechanism involving the Ti 3d states hints at the microscopic origin of the strong spin-lattice coupling in EuTiO3

physical review b

Antiferromagnetic superexchange via<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mn>3</mml:mn><mml:mi>d</mml:mi></mml:mrow></mml:math>states of titanium in EuTiO<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow /><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>as seen from hybrid Hartree-Fock density functional calculations

Antiferromagnetic superexchange via3dstates of titanium in EuTiO3as seen from hybrid Hartree-Fock density functional calculations