ELECTRONIC STRUCTURE AND MAGNETIC PROPERTIES OF THE BULK, SLAB OF IRON WITH DIFFERENT LATTICE STRUCTURES
Abstract
In this paper, we study the electronic structure and magnetic characteristics at ground state using the density functional theory (DFT) with code Dmol3 for iron with different lattice structures such as simple cubic (sc), bulk centered cubic (bcc) and face centered cubic (fcc), and for one monolayer (ML) iron on Cu(100) substrate. The GGA/PW91 function has given bcc and fcc bulk parameters which are in agreement with the experimental data. The total-energy calculations have been performed to check the phase stability of Fe bulk at 0K. Besides the lattice structural effects we also discuss the enhancement of magnetic moment per atom at the surface as compared with one of bulk case in accordance with the Stoner criterion. Moreover the interaction between Fe monolayer and Cu substrate leading to the polarization of Cu layers is also considered.
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