Hydrogen incorporation in crystalline zircon: Insight from ab initio calculations

2013 ◽  
Vol 98 (4) ◽  
pp. 745-751 ◽  
Author(s):  
S. M. Botis ◽  
Y. Pan ◽  
R. C. Ewing
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Hydrogen Incorporation

Hydrogen, Acceptors, and H-Acceptor Complexes in GaN

1995 ◽  
Vol 395 ◽  
Author(s):  
Andrea Bosin ◽  
Vincenzo Fiorentini ◽  
David Vanderbilt
Keyword(s):  
Complex Formation ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Atomic Hydrogen ◽  
Formation Energy ◽  
Impurity Level ◽  
Mbe Growth ◽  
Hydrogen Incorporation ◽  
Shallow Impurity ◽  
Mg Doped

ABSTRACTWe present ab-initio calculations on energetics and geometries of atomic hydrogen, of several candidate acceptors, and of H-acceptor complexes in wurtzite GaN For the H-Mg complex in Mg-doped GaN, we calculate the vibrational frequencies of H. Hydrogen is found to be a negative-U center. H-acceptor complex formation is always exothermic. Substitutional Be has a low formation energy and a shallow impurity level, which makes it a good candidate for p-doping in MBE growth. CN appears not to be shallow. Atomic hydrogen incorporation in undoped GaN is disfavored in an H2 atmosphere; it becomes favorable in p and n-type conditions in atomic H environments.

Millimetre-wave and infrared spectroscopy of Br13 CN: anharmonic force field of cyanogen bromide from spectroscopic data and ab initio calculations

1997 ◽  
Vol 90 (3) ◽  
pp. 495-497
Author(s):  
CLAUDIO ESPOSTI ◽  
FILIPPO TAMASSIA ◽  
CRISTINA PUZZARINI ◽  
RICCARDO TARRONI ◽  
ZDENEK ZELINGER
Keyword(s):  
Infrared Spectroscopy ◽  
Force Field ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Spectroscopic Data ◽  
Cyanogen Bromide ◽  
Millimetre Wave ◽  
Anharmonic Force

Ab Initio Calculations of Defects in CdMnSe Semimagnetic Semiconductors

2020 ◽  
Vol 55 (1) ◽  
pp. 108-113
Author(s):  
M. A. Mehrabova ◽  
H. S. Orujov ◽  
N. H. Hasanov ◽  
A. I. Kazimova ◽  
A. A. Abdullayeva
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Semimagnetic Semiconductors
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