Relaxation of the (0 0 1) surf
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Norge Cruz Hernández; Jesús Graciani; Javier Fdez. Sanz
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Article
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2003
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Elsevier Science
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English
⚖ 151 KB
Density functional calculations with periodic boundary conditions of the structure of ScN, TiN and VN(0 0 1) surfaces are reported. Using slabs of different thickness to model the surface, the rippling relaxation of outermost layer is estimated to be 0.011, 0.178 and 0.256 A A, respectively. Calcula