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All-electron first-principles investigations of the energetics of vicinal Cu surfaces
2006
Physical Review B
Using first-principles calculations we studied the energetics ͑surface energy, step energy, stability with respect to faceting͒ of the low-and high-Miller-index ͑vicinal͒ Cu surfaces, namely, the ͑111͒, ͑100͒, ͑110͒, ͑311͒, ͑331͒, ͑210͒, ͑211͒, ͑511͒, ͑221͒, ͑711͒, ͑320͒, ͑553͒, ͑410͒, ͑911͒, and ͑332͒ surfaces. Our calculations are based on density-functional theory employing the all-electron full-potential linearized augmented planewave ͑FLAPW͒ method. We found that the unrelaxed vicinal Cu
doi:10.1103/physrevb.73.125402
fatcat:kspxnr57bbgabfe44tsr2u2e6u