Structure and Dynamics of a Lattice of Tetragonal Germanates R2Ge2O7 (R = Tb–Lu, Y): Ab Initio Calculation

2021 ◽  
Author(s):  
V. S. Ryumshin ◽  
V. A. Chernyshev
Keyword(s):  
Ab Initio ◽  
Ab Initio Calculation ◽  
Structure And Dynamics

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

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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