Entropy and Metal-Insulator Transition in Atomic-Scale Wires: The Case of In-Si(111)(4×1)/(8×2)
作者： W. G. Schmidt , E. Rauls , U. Gerstmann , S. Sanna , M. Landmann
DOI: 10.1007/978-3-642-23869-7_11
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摘要: Density functional theory (DFT) calculations are performed to determine the mechanism and origin of intensively debated (4×1)–(8×2) phase transition Si(111)-In nanowire array. The (i) show existence soft phonon modes that transform structure between metallic In zigzag chains room-temperature insulating hexagons formed at low temperature (ii) demonstrate subtle balance energy lowering due hexagon formation larger vibrational entropy causes transition.
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