Molecular Environment and Temperature Dependence of Hyperfine Interactions in Sugar Crystal Radicals from First Principles

2008 ◽  
Vol 112 (5) ◽  
pp. 1508-1514 ◽  
Author(s):  
R. Declerck ◽  
E. Pauwels ◽  
V. Van Speybroeck ◽  
M. Waroquier
Keyword(s):  
Temperature Dependence ◽  
First Principles ◽  
Hyperfine Interactions

scholarly journals Temperature Dependence of Self-Diffusion in Cr2O3 from First Principles

2019 ◽  
Vol 123 (36) ◽  
pp. 22139-22150 ◽  
Author(s):  
Bharat K. Medasani ◽  
Maria L. Sushko ◽  
Kevin M. Rosso ◽  
Daniel K. Schreiber ◽  
Stephen M. Bruemmer
Keyword(s):  
Temperature Dependence ◽  
First Principles ◽  
Self Diffusion

scholarly journals First principles calculations of the thermodynamic stability of Ba, Zr, and O vacancies in BaZrO3

RSC Advances ◽  
2019 ◽  
Vol 9 (59) ◽  
pp. 34158-34165 ◽  
Author(s):  
N. Raja ◽  
D. Murali ◽  
S. V. M. Satyanarayana ◽  
M. Posselt
Keyword(s):  
Temperature Dependence ◽  
Thermodynamic Stability ◽  
First Principles ◽  
Formation Energy ◽  
First Principles Calculations ◽  
Reservoir Conditions ◽  
Charge States ◽  
Atomic Reservoir

The temperature dependence of the free formation energy of Ba, Zr and O vacancies in BaZrO3 is investigated for all possible charge states and atomic reservoir conditions.

H permeation in molybdenum: temperature dependence and compensation effect from first-principles simulation

2019 ◽  
Vol 56 (11) ◽  
pp. 1014-1028
Author(s):  
Kun Jie Yang ◽  
Yue-Lin Liu ◽  
Peng Shao ◽  
Xu Zhang ◽  
Quan-Fu Han ◽  
...  
Keyword(s):  
Temperature Dependence ◽  
First Principles ◽  
Compensation Effect

Temperature dependence of hyperfine interactions of12N in Ni

1981 ◽  
Vol 9 (1-4) ◽  
pp. 443-448 ◽  
Author(s):  
Y. Nojiri ◽  
Y. Kumata ◽  
T. Minamisono
Keyword(s):  
Temperature Dependence ◽  
Hyperfine Interactions
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