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Physical Review B
We have performed density-functional theory calculations, including the spin-orbit correction, to investigate atomic gold chains on Ge͑001͒. A set of 26 possible configurations of the Au/Ge͑001͒ system with c͑4 ϫ 2͒ and c͑8 ϫ 2͒ symmetries is studied. Our data show that the c͑4 ϫ 2͒ order results in the lowest energy, which is not in direct agreement with recent experiments. Using total-energy calculations, we are able to explain these differences. We address the electronic band structure anddoi:10.1103/physrevb.81.041415 fatcat:5ltf7afqjzhippz5v3xv5wawyu