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Ab-initio calculation of (101) and (100) surface for - FeSi2

โœ Scribed by Satoru Tanimoto; Takatoshi Nagano

Publisher
Elsevier
Year
2011
Tongue
English
Weight
561 KB
Volume
11
Category
Article
ISSN
1875-3892

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โœฆ Synopsis

We study the atomic and electric structure on the ( 101) and (100) surface of -FeSi 2 by ab-initio calculation using the projector augmented wave method (PAW). The cohesive energy calculated with the slab model show that the structure Si layer biased in the surface is stable. The simulated STM image indicate that the charge in the neighborhood of Fermi level concentrated on Fe-Si bonding.

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