AB initio calculation of the atomic and electronic structure for Sb adsorbed on GaAs(110)

1993 ◽  
Vol 43 (9-10) ◽  
pp. 1003-1007 ◽  
Author(s):  
Wolf Gero Schmidt ◽  
Bernd Wenzien ◽  
Friedhelm Bechstedt
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Ab Initio Calculation ◽  
Atomic And Electronic Structure

Ab initio calculation of the atomic and electronic structure for the clean 3C SiC(110) 1 × 1 surface

1994 ◽  
Vol 307-309 ◽  
pp. 989-994 ◽  
Author(s):  
Bernd Wenzien ◽  
Peter Käckell ◽  
Friedhelm Bechstedt
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Ab Initio Calculation ◽  
Atomic And Electronic Structure

Atomic and Electronic Structure of Boron-Doped Diamond Grain Boundaries Studied by Arhvtem and ab-Initio Calculation

2003 ◽  
Vol 764 ◽  
Author(s):  
Hiroyuki Togawa ◽  
Hideki Ichinose
Keyword(s):  
Ab Initio ◽  
Grain Boundaries ◽  
Ab Initio Calculation ◽  
Structure Model ◽  
Boron Doped Diamond ◽  
Boron Doped ◽  
Transmission Electron ◽  
Diamond Grain ◽  
Electron Energy Loss ◽  
Atomic And Electronic Structure

AbstractAtomic resolution high-voltage transmission electron microscopy and electron energy loss spectroscopy were performed on grain boundaries of boron-doped diamond, cooperated with the ab-initio calculation. Segregated boron in the {112}∑3 boundary was caught by the EELS spectra. The change in atomic structure of the segregated boundary was successfully observed from the image by ARHVTEM. Based on the ARHVTEM image, a segregted structure model was proposed.

Ab initio calculation of the electronic structure of the [Co(CN)6]3− ion

1979 ◽  
Vol 60 (2) ◽  
pp. 257-260 ◽  
Author(s):  
Mitsuru Sano ◽  
Hideo Yamatera ◽  
Yasuyo Hatano
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Ab Initio Calculation

Ab-initio calculation of the electronic structure and energetics of the unreconstructed Au(001) surface

1993 ◽  
Vol 280 (3) ◽  
pp. 398-414 ◽  
Author(s):  
R. Eibler ◽  
H. Erschbaumer ◽  
C. Temnitschka ◽  
R. Podloucky ◽  
A.J. Freeman
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Ab Initio Calculation

Borophosphonate Cages as Element-blocks: Ab Initio Calculation of the Electronic Structure of a Simple Borophosphonate, [HPO3BH]4, and Synthesis of Two Novel Borophosphonate Cages with Polymerizable Groups

2017 ◽  
Vol 46 (2) ◽  
pp. 181-184 ◽  
Author(s):  
Julián Zapico ◽  
Marie Shirai ◽  
Ryo Sugiura ◽  
Naokazu Idota ◽  
Hiroyuki Fueno ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Ab Initio Calculation

Ab initio calculation of the electronic structure and the barrier to pyramidal inversion for H3S+

1974 ◽  
Vol 28 (2) ◽  
pp. 182-185 ◽  
Author(s):  
Tokio Yamabe ◽  
Tatsuhiro Aoyagi ◽  
Shinichi Nagata ◽  
Hideki Sakai ◽  
Kenichi Fukui
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Ab Initio Calculation ◽  
Pyramidal Inversion

Ab initio calculation of the electronic structure of the Ni(CN)42− ion

1971 ◽  
Vol 10 (5) ◽  
pp. 522-525 ◽  
Author(s):  
J. Demuynck ◽  
A. Veillard ◽  
G. Vinot
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Ab Initio Calculation
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