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

VACANCY FORMATION IN CoSi2 AND NiSi2 FROM AB INITIO CALCULATION

2004 ◽  
Vol 18 (23n24) ◽  
pp. 3185-3193
Author(s):  
T. WANG ◽  
Y.-B. DAI ◽  
S.-K. OUYANG ◽  
Q.-K. WANG ◽  
H.-S. SHEN ◽  
...  
Keyword(s):  
Plane Wave ◽  
Ab Initio ◽  
Electronic Properties ◽  
Metal Atom ◽  
Ab Initio Calculation ◽  
Lattice Structure ◽  
Pseudopotential Method ◽  
Generalized Gradient ◽  
Chemical Potentials ◽  
Formation Energies

The lattice structure and electronic properties of perfect and defective CoSi 2 and NiSi 2 have been calculated using an ab initio plane-wave ultrasoft pseudopotential method based on the generalized gradient approximations (GGA). Special attention is paid to the formation energies of the vacancies, which largely depend on the atomic chemical potentials of Si and metal atom: in Si -rich limit, the formation energies of Si and Co vacancies are 2.39 eV and 0.56 eV whilst those are 1.53 eV and 2.29 eV in Co -rich limit in CoSi 2, respectively. For NiSi 2, the formation energies of Si and Ni vacancies are 0.56 eV and 1.25 eV in Si -rich limit and those are 0.04 eV and 2.3 eV in Ni -rich limit.

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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