Phys. Rev. Lett. 74, 1024–1027 (1995)Si 2p Core-Level Shifts at the Si(001)-SiO2 Interface: A First-Principles StudyReceived 17 October 1994; published in the issue dated 6 February 1995 Using a first-principles approach, we calculate core-level shifts at the Si(001)-SiO2 interface. By fully relaxing interfaces between Si and tridymite, a crystalline form of SiO2, we obtain interface models with good local structural properties and with no electronic states in the Si gap. Calculated values of Si 2p core-level shifts agree well with data from photoemission experiments and show a linear dependence on the number of nearest-neighbor oxygen atoms. Core-hole relaxation accounts for ∼50% of the total shifts, in good agreement with Auger experiments. © 1995 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevLett.74.1024
DOI:
10.1103/PhysRevLett.74.1024
PACS:
79.60.Jv, 68.35.-p, 73.20.-r
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