Si 2p core-level shifts in small molecules: A first principles study

Alfredo Pasquarello; Mark S. Hybertsen; Roberta Car

doi:10.1088/0031-8949/1996/t66/018

Si 2p core-level shifts in small molecules: A first principles study

Alfredo Pasquarello, Mark S. Hybertsen, Roberta Car

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

18 Scopus citations

Abstract

Si 2p core-level shifts for a series of molecules are calculated within the local density approximation to density functional theory. Using a pseudo-potential approach, the shifts are calculated both in the initial-state approximation and including core-hole relaxation effects. Overall, calculated Si 2p shifts show good agreement with experiment.

Original language	English (US)
Pages (from-to)	118-120
Number of pages	3
Journal	Physica Scripta T
Volume	66
DOIs	https://doi.org/10.1088/0031-8949/1996/t66/018
State	Published - 1996
Externally published	Yes

All Science Journal Classification (ASJC) codes

Atomic and Molecular Physics, and Optics
Mathematical Physics
Condensed Matter Physics

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10.1088/0031-8949/1996/t66/018

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title = "Si 2p core-level shifts in small molecules: A first principles study",

abstract = "Si 2p core-level shifts for a series of molecules are calculated within the local density approximation to density functional theory. Using a pseudo-potential approach, the shifts are calculated both in the initial-state approximation and including core-hole relaxation effects. Overall, calculated Si 2p shifts show good agreement with experiment.",

author = "Alfredo Pasquarello and Hybertsen, {Mark S.} and Roberta Car",

year = "1996",

doi = "10.1088/0031-8949/1996/t66/018",

language = "English (US)",

volume = "66",

pages = "118--120",

journal = "Physica Scripta T",

issn = "0281-1847",

publisher = "Institute of Physics",

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TY - JOUR

T1 - Si 2p core-level shifts in small molecules

T2 - A first principles study

AU - Pasquarello, Alfredo

AU - Hybertsen, Mark S.

AU - Car, Roberta

PY - 1996

Y1 - 1996

N2 - Si 2p core-level shifts for a series of molecules are calculated within the local density approximation to density functional theory. Using a pseudo-potential approach, the shifts are calculated both in the initial-state approximation and including core-hole relaxation effects. Overall, calculated Si 2p shifts show good agreement with experiment.

AB - Si 2p core-level shifts for a series of molecules are calculated within the local density approximation to density functional theory. Using a pseudo-potential approach, the shifts are calculated both in the initial-state approximation and including core-hole relaxation effects. Overall, calculated Si 2p shifts show good agreement with experiment.

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UR - http://www.scopus.com/inward/citedby.url?scp=0001490623&partnerID=8YFLogxK

U2 - 10.1088/0031-8949/1996/t66/018

DO - 10.1088/0031-8949/1996/t66/018

M3 - Article

AN - SCOPUS:0001490623

SN - 0281-1847

VL - 66

SP - 118

EP - 120

JO - Physica Scripta T

JF - Physica Scripta T

ER -

Si 2p core-level shifts in small molecules: A first principles study

Abstract

All Science Journal Classification (ASJC) codes

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