Calculation of surface properties of bcc iron

Calculation of surface properties of bcc iron,10.1016/j.vacuum.2003.12.118,Vacuum,P. Błoński,A. Kiejna

Calculation of surface properties of bcc iron   (Citations: 2)
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For three low-index faces of α-iron the variation of lattice relaxations, surface energy and work function with slab thickness is examined by using first-principles methods. Inward relaxations of the first atomic interlayer distance of the Fe(110) and (100) surfaces are found, while the second and third distances expand. At the (111) surface contractions of the first two layers are found, while the third one expands. The relaxation has a small effect on the surface energy and its influence on the work function is shown to be negligible for all orientations (less than 1.3%). The calculated work function shows a strong anisotropy and is largest for the most compact (110) face. It is found that quantum-size effect does not influence the calculated surface characteristics.
Journal: Vacuum , vol. 74, no. 2, pp. 179-183, 2004
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