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Ab Initio Surface Phase Diagram of the {101̄4} Calcite Surface

✍ Scribed by Kerisit, Sebastien; Marmier, Arnaud; Parker, Stephen C.


Book ID
121250578
Publisher
American Chemical Society
Year
2005
Tongue
English
Weight
137 KB
Volume
109
Category
Article
ISSN
0022-3654

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Ab-initio calculation of (101) and (100)
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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