The Mott insulator model of the Si(111)-(2 × 1) surface

Antonio Redondo; William A. Goddard; T. C. McGill

doi:10.1016/0039-6028(83)90529-0

The Mott insulator model of the Si(111)-(2 × 1) surface

Antonio Redondo
, William A. Goddard
, T. C. McGill

Research output: Contribution to journal › Article › peer-review

Abstract

We present evidence based on ab initio calculations using cluster models that the Si(111)-(2 × 1) surface should be viewed in terms of a singly-occupied dangling bond orbital on each Si atom. These electrons are spin-coupled in singlet pairs leading to a two-dimensional Mott insulator system. The surface band dispersions as well as surface Si(2p) core chemical shifts calculated from this model are consistent with recent experimental studies.

Original language	English
Pages (from-to)	49-61
Number of pages	13
Journal	Surface Science
Volume	132
Issue number	1-3
DOIs	https://doi.org/10.1016/0039-6028(83)90529-0
Publication status	Published - 2 Sept 1983
Externally published	Yes

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title = "The Mott insulator model of the Si(111)-(2 × 1) surface",

abstract = "We present evidence based on ab initio calculations using cluster models that the Si(111)-(2 × 1) surface should be viewed in terms of a singly-occupied dangling bond orbital on each Si atom. These electrons are spin-coupled in singlet pairs leading to a two-dimensional Mott insulator system. The surface band dispersions as well as surface Si(2p) core chemical shifts calculated from this model are consistent with recent experimental studies.",

author = "Antonio Redondo and Goddard, \{William A.\} and McGill, \{T. C.\}",

year = "1983",

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doi = "10.1016/0039-6028(83)90529-0",

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AU - Redondo, Antonio

AU - Goddard, William A.

AU - McGill, T. C.

PY - 1983/9/2

Y1 - 1983/9/2

N2 - We present evidence based on ab initio calculations using cluster models that the Si(111)-(2 × 1) surface should be viewed in terms of a singly-occupied dangling bond orbital on each Si atom. These electrons are spin-coupled in singlet pairs leading to a two-dimensional Mott insulator system. The surface band dispersions as well as surface Si(2p) core chemical shifts calculated from this model are consistent with recent experimental studies.

AB - We present evidence based on ab initio calculations using cluster models that the Si(111)-(2 × 1) surface should be viewed in terms of a singly-occupied dangling bond orbital on each Si atom. These electrons are spin-coupled in singlet pairs leading to a two-dimensional Mott insulator system. The surface band dispersions as well as surface Si(2p) core chemical shifts calculated from this model are consistent with recent experimental studies.

UR - https://www.scopus.com/pages/publications/24444479765

U2 - 10.1016/0039-6028(83)90529-0

DO - 10.1016/0039-6028(83)90529-0

M3 - Article

AN - SCOPUS:24444479765

SN - 0039-6028

VL - 132

SP - 49

EP - 61

JO - Surface Science

JF - Surface Science

IS - 1-3

ER -

The Mott insulator model of the Si(111)-(2 × 1) surface

Abstract

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