Hyperfine and magnetic properties of Fe–Cu clusters and Fe precipitates embedded in a Cu matrix

Abstract

Using the first-principles real-space linear muffin-tin orbital method within the atomic sphere approximation (RS-LMTO-ASA) we study hyperfine and local magnetic properties of substituted pure Fe and Fe-Cu clusters in an fcc Cu matrix. Spin and orbital contributions to magnetic moments, hyperfine fields and the Mössbauer isomer shifts at the Fe sites in Fe precipitates and Fe-Cu alloy clusters of sizes up to 60 Fe atoms embedded in the Cu matrix are calculated and the influence of the local environment on these properties is discussed.

Understanding the Reaction Mechanism of Glycerol Hydrogenolysis over a CuCr2O4Catalyst

“…The DFT‐optimized lattice constants for bulk Cu and CuCr 2 O 4 were calculated to be 3.636 and 8.310 Å, which is in good agreement with the experimental values of 3.614 and 8.344 Å, respectively (Table S1) …”