Coulomb‐enhanced spin–orbit coupling and semiconductor to half‐metal transition under pressure in Sr₂CrReO₆

Ordered Sr 2 CrReO 6 has been synthesized recently. It is measured to be ferrimagnetic semiconductor, in contrary to the previous reports of metallic properties. To solve the discrepancy, we have investigated the compound by using the density functional theory. The semiconducting behavior is reproduced by including the electron correlation and spin–orbit coupling simultaneously. The calculated band gap is 0.22 eV, close to the experimental value of 0.21 eV. A large orbital moment of 0.69 µ B is found for Re, which is caused by the Coulomb‐enhanced spin–orbit coupling. By applying pressure, a semiconductor to half‐metal transition is observed through 5% volume compression. magnified image (© 2013 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)