Giant alkali-metal-induced lattice relaxation as the driving force of the insulating phase of alkali-metal/Si(111):B
Entity
UAM. Departamento de Física Teórica de la Materia CondensadaPublisher
American Physical SocietyDate
2011-10-28Citation
10.1103/PhysRevLett.107.187603
Physical Review Letters 107.18 (2011): 187603
ISSN
0031-9007 (print); 1079-7114 (online)DOI
10.1103/PhysRevLett.107.187603Funded by
This work has received the financial support of the French ANR SURMOTT program (ANR-09-BLAN- 0210-01) and the Spanish MICIIN under Project No. FIS2010-16046Project
Gobierno de España. FIS2010-16046Editor's Version
http://dx.doi.org/10.1103/PhysRevLett.107.187603Subjects
FísicaRights
© 2011 American Physical SocietyAbstract
Ab initio density-functional theory calculations, photoemission spectroscopy (PES), scanning tunneling microscopy, and spectroscopy (STM, STS) have been used to solve the 2√3 x 2√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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Google Scholar:Chaput, L.
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Tournier-Colletta, C.
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Cardenas, L.
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Tejeda, A.
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Kierren, B.
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Malterre, D.
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Fagot-Revurat, Y.
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