scholarly journals Core level shifts as indicators of Cr chemistry on hydroxylated α-Al2O3(0001): a combined photoemission and first-principles study

2021 ◽  
Vol 23 (38) ◽  
pp. 21852-21862
Author(s):  
Maya Messaykeh ◽  
Stéphane Chenot ◽  
Pascal David ◽  
Gregory Cabailh ◽  
Jacques Jupille ◽  
...  
Keyword(s):  
Chemical Reaction ◽  
First Principles ◽  
Chemical Shifts ◽  
Core Level ◽  
Atomistic Simulations ◽  
Oh Groups ◽  
First Principles Study ◽  
Level Shifts ◽  
Α Al2o3

Core level photoemission combined with atomistic simulations of chemical shifts evidences a chemical reaction between Cr and residual OH groups at the Al2O3(000) surface.

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

1996 ◽  
Vol T66 ◽  
pp. 118-120 ◽  
Author(s):  
Alfredo Pasquarello ◽  
Mark S Hybertsen ◽  
Roberto Car
Keyword(s):  
Small Molecules ◽  
First Principles ◽  
Core Level ◽  
First Principles Study ◽  
Level Shifts

First principles study of As 2p core-level shifts at GaAs/Al2O3 interfaces

2013 ◽  
Vol 102 (20) ◽  
pp. 201607 ◽  
Author(s):  
Giacomo Miceli ◽  
Alfredo Pasquarello
Keyword(s):  
First Principles ◽  
Core Level ◽  
First Principles Study ◽  
Level Shifts

Helium stability and its interaction with H in α-Al2O3: a first-principles study

2016 ◽  
Vol 18 (3) ◽  
pp. 1649-1656 ◽  
Author(s):  
Guikai Zhang ◽  
Xin Xiang ◽  
Feilong Yang ◽  
Xuexing Peng ◽  
Tao Tang ◽  
...  
Keyword(s):  
First Principles ◽  
First Principles Study ◽  
Α Al2o3

Forms of H and He-related defects in α-Al2O3are Hei, Hi+, [Hei–H+]+, [HeAl3−–H+]2−and [HO+–Hei]+.

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