Abstract
From self-consistent electronic structure calculations bulkmodulus of CrO 2 (270 GPa) is within agreement of experimental value 280 ± 20 GPa. At different simulated isotropic compressions the system remains half metallic for 1 < P < 60 GPa then becomes metallic with lowered magnetization for 60 < P < 120 GPa. This is accompanied by decreasing energy difference between the ferromagnetic ground state and an antiferromagnetic configuration so that both are accessible at high pressures. Spin fluctuation theory analysis points to critical pressure for magnetic order disappearance P C = 150 GPa and d T C/d P = −0.027 K GPa −1. This positions CrO 2 between soft (Invar) and very hard (fcc–Ni) magnetic systems pointing to its magnetic hardness.
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