Ab initio calculation of the structure and dynamics of III–V semiconductor surfaces

2007 ◽  
pp. 135-158 ◽  
Author(s):  
J. Fritsch ◽  
C. Eckl ◽  
P. Pavone ◽  
U. Schröder
Keyword(s):  
Ab Initio ◽  
Ab Initio Calculation ◽  
Semiconductor Surfaces ◽  
Structure And Dynamics

Ab initio calculation of phonons in semiconductor surfaces

1997 ◽  
Vol 104 (4) ◽  
pp. 715-720 ◽  
Author(s):  
C. Eckl ◽  
R. Honke ◽  
J. Fritsch ◽  
P. Pavone ◽  
U. Schröder
Keyword(s):  
Ab Initio ◽  
Ab Initio Calculation ◽  
Semiconductor Surfaces

Effect of pressure on the lattice structure and dynamics of elpasolites Cs2NaRF6 (R = Y, Yb): ab initio calculation

2015 ◽  
Vol 118 (6) ◽  
pp. 939-942
Author(s):  
V. A. Chernyshev ◽  
V. P. Petrov ◽  
A. E. Nikiforov ◽  
D. O. Zakir’yanov
Keyword(s):  
Ab Initio ◽  
Ab Initio Calculation ◽  
Lattice Structure ◽  
Effect Of Pressure ◽  
Structure And Dynamics

Structure and dynamics of the Lu2Si2O7 lattice: Ab initio calculation

2017 ◽  
Vol 59 (1) ◽  
pp. 126-131 ◽  
Author(s):  
D. V. Nazipov ◽  
A. E. Nikiforov
Keyword(s):  
Ab Initio ◽  
Ab Initio Calculation ◽  
Structure And Dynamics

Ab initio calculation of the phonon dispersion curve for lithium

1985 ◽  
Vol 46 (12) ◽  
pp. 2197-2202 ◽  
Author(s):  
G.J. Vázquez ◽  
L.F. Magaña
Keyword(s):  
Ab Initio ◽  
Dispersion Curve ◽  
Ab Initio Calculation ◽  
Phonon Dispersion ◽  
Phonon Dispersion Curve

AN AB-INITIO CALCULATION FOR PRESSURE SHIFTS OF OPTICAL ABSORPTION BANDS IN Fe2+ - BEARING GARNETS

1984 ◽  
Vol 45 (C8) ◽  
pp. C8-93-C8-96
Author(s):  
Shen Guo-yin ◽  
Zhao Min-guang
Keyword(s):  
Optical Absorption ◽  
Ab Initio ◽  
Ab Initio Calculation ◽  
Absorption Bands

g-HARTREE AB-INITIO CALCULATION OF ATOMIC IONIZATION ENERGY

1987 ◽  
Vol 48 (C9) ◽  
pp. C9-509-C9-512
Author(s):  
M. OHNO
Keyword(s):  
Ab Initio ◽  
Ionization Energy ◽  
Ab Initio Calculation ◽  
Atomic Ionization

AB INITIO CALCULATION OF NH3 SPECTRUM

2016 ◽  
Author(s):  
Oleg Polyansky ◽  
Nikolay Zobov ◽  
Andrey Yachmenev ◽  
Sergei Yurchenko ◽  
Jonathan Tennyson ◽  
...  
Keyword(s):  
Ab Initio ◽  
Ab Initio Calculation

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.

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