4.8 Article

Giant Alkali-Metal-Induced Lattice Relaxation as the Driving Force of the Insulating Phase of Alkali-Metal/Si(111):B

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PHYSICAL REVIEW LETTERS
卷 107, 期 18, 页码 -

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AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.107.187603

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  1. French ANR SURMOTT [ANR-09-BLAN-0210-01]
  2. Spanish MICIIN [FIS2010-16046]
  3. Agence Nationale de la Recherche (ANR) [ANR-09-BLAN-0210] Funding Source: Agence Nationale de la Recherche (ANR)

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Ab initio density-functional theory calculations, photoemission spectroscopy (PES), scanning tunneling microscopy, and spectroscopy (STM, STS) have been used to solve the 2 root 3 x 2 root 3R30 surface reconstruction observed previously by LEED on 0.5 ML K/Si:B. A large K-induced vertical lattice relaxation occurring only for 3/4 of Si adatoms is shown to quantitatively explain both the chemical shift of 1.14 eV and the ratio 1/3 measured on the two distinct B 1s core levels. A gap is observed between valence and conduction surface bands by ARPES and STS which is shown to have mainly a Si-B character. Finally, the calculated STM images agree with our experimental results. This work solves the controversy about the origin of the insulating ground state of alkali-metal/Si(111):B semiconducting interfaces which were believed previously to be related to many-body effects.

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