An atomistic model of MgSiO3 perovskite and post-perovskite phases

2017 ◽  
Vol 126 ◽  
pp. 351-359 ◽  
Author(s):  
C. Pinilla ◽  
M. Acuña-Rojas ◽  
N. Seriani ◽  
S. Scandolo
Keyword(s):  
Atomistic Model ◽  
Mgsio3 Perovskite

scholarly journals An Atomistic Model of a Precursor State of Light-Induced Channel Opening of Channelrhodopsin

2018 ◽  
Vol 115 (7) ◽  
pp. 1281-1291 ◽  
Author(s):  
Cheng Cheng ◽  
Motoshi Kamiya ◽  
Mizuki Takemoto ◽  
Ryuichiro Ishitani ◽  
Osamu Nureki ◽  
...  
Keyword(s):  
Atomistic Model ◽  
Precursor State ◽  
Channel Opening

Atomistic Calculations of Dopant Binding Energies in ZnGeP2

1997 ◽  
Vol 484 ◽  
Author(s):  
Ravindra Pandey ◽  
Melvin C. Ohmer ◽  
A. Costales ◽  
J. M. Recio
Keyword(s):  
Experimental Data ◽  
Band Gap ◽  
Interatomic Potential ◽  
Host Lattice ◽  
Binding Energies ◽  
First Principle ◽  
Atomistic Model ◽  
Group Iii ◽  
Atomistic Calculations

AbstractAtomistic model has been applied to study various cation dopants, namely Cu, Ag, B, Al, Ga and In in ZnGeP2. The pairwise interatomic potential terms representing the interaction of dopants with the host lattice ions are derived using first principle methods. Defect calculations based on Mott-Littleton methodology predict small binding energies for Cu and Ag substituting Zn in the lattice which are in agreement with the available experimental data. The group III dopants (i.e. B, Al, Ga and In) at the Ge site are predicted to have large binding energies for a hole except B which shows a distinct behavior. This may be due to large mismatch in atomic sizes of B and Ge. At the Zn site, the calculated binding energies of the group III dopants place donor levels in the middle of the band gap.

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