scholarly journals Limits of the quasiharmonic approximation in MgO: Volume dependence of optical modes investigated by infrared reflectivity and ab initio calculations

2021 ◽  
Vol 103 (5) ◽  
Author(s):  
Eugenio Calandrini ◽  
Lorenzo Paulatto ◽  
Daniele Antonangeli ◽  
Fei He ◽  
Ricardo P. S. M. Lobo ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Infrared Reflectivity ◽  
Volume Dependence ◽  
Quasiharmonic Approximation ◽  
Optical Modes

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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