Formation and migration of oxygen vacancies in La1−xSrxCo1−yFeyO3−δperovskites: insight from ab initio calculations and comparison with Ba1−xSrxCo1−yFeyO3−δ

2013 ◽  
Vol 15 (3) ◽  
pp. 911-918 ◽  
Author(s):  
Yuri A. Mastrikov ◽  
Rotraut Merkle ◽  
Eugene A. Kotomin ◽  
Maija M. Kuklja ◽  
Joachim Maier
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Oxygen Vacancies ◽  
And Migration

The formation and migration of non-equivalent oxygen vacancies in PrBaCo2−xMxO6−δ, where M = Fe, Co, Ni and Cu

2021 ◽  
Vol 23 (3) ◽  
pp. 2313-2319
Author(s):  
V. P. Zhukov ◽  
E. V. Chulkov ◽  
B. V. Politov ◽  
A. Yu. Suntsov ◽  
V. L. Kozhevnikov
Keyword(s):  
High Temperature ◽  
Ab Initio ◽  
Thermodynamic Functions ◽  
Oxygen Vacancies ◽  
Defect Formation ◽  
And Migration ◽  
Formation Energies

The ab initio calculated defect formation energies are used for assessment of high-temperature thermodynamic functions that govern the appearance of oxygen vacancies in PrBaCo2−xMxO6−δ.

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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