Electronic Structure and Bonding in Epitaxially Stabilized Cubic Iron Silicides
| dc.creator | Mader, K. A. | |
| dc.creator | von Kanel, H. | |
| dc.creator | Baldereschi, A. | |
| dc.date | 1993-05-11 | |
| dc.date.accessioned | 2026-07-07T03:06:50Z | |
| dc.date.available | 2026-07-07T03:06:50Z | |
| dc.description | We present an ab initio full-potential linearized augmented plane-wave (FLAPW) study of the structural and electronic properties of the two bulk unstable compounds FeSi (CsCl structure) and FeSi$_2$ (CaF$_2$ structure) which have recently been grown by molecular beam epitaxy on Si(111). We obtain equilibrium bulk lattice constants of 2.72 Å and 5.32 Å for FeSi and FeSi$_2$, respectively. The density of states (DOS) of FeSi agrees well with experiment, and shows metallic behavior. In agreement with a previous calculation the DOS of FeSi$_2$ shows a large density of $d$-states at the Fermi level, explaining the instability of the bulk phase. The electron charge distributions reveal a small charge transfer from Si to Fe atomic spheres in both compounds. While in FeSi the Fe-Si bond is indeed partially ionic, we show that in FeSi$_2$ the electron distribution corresponds to a covalent charge accumulation in the Fe-Si bond region. The reversed order of $d$-bands in FeSi with respect to FeSi$_2$ is understood in terms of crystal field splitting and Fe-Fe nearest neighbor $dd$-interactions in the CsCl structure, and a strong Si $p$/Fe $d$ bonding in the fluorite structure, respectively. | |
| dc.description | 15 pages, REVTeX 3.0 | |
| dc.identifier | https://arxiv.org/abs/cond-mat/9305007 | |
| dc.identifier | http://arxiv.org/abs/cond-mat/9305007 | |
| dc.identifier.uri | http://salesiana.dossiersoluciones.com/handle/123456789/26960 | |
| dc.subject | Condensed Matter | |
| dc.title | Electronic Structure and Bonding in Epitaxially Stabilized Cubic Iron Silicides | |
| dc.type | text |