Magnetic ordering in gadolinium aluminate, GdAlO3

Accurately predicting optical properties of rare-earth, aluminate scintillators: influence of electron–hole correlation

“…While GdAlO 3 is an antiferromagnet at 0 K, 77 again for computational simplicity, in the D-SCF calculations we do not attempt to use the antiferromagnetic ground state, but instead use, as an approximation, the computationally simpler ferromagnetic state. This is a reasonable approximation because the antiferromagnetic ordering temperature is 3.9 K. 77 Therefore, the exchange interaction should not contribute significantly to the free energy at high temperature. Where the HSE06 hybrid functional is used for final electronic structure calculations, we use 33% exact exchange instead of the usual 25%.…”