scholarly journals Intrinsic point-defect equilibria in tetragonal ZrO2: Density functional theory analysis with finite-temperature effects

2012 ◽  
Vol 86 (14) ◽  
Author(s):  
Mostafa Youssef ◽  
Bilge Yildiz
Keyword(s):  
Density Functional Theory ◽  
Point Defect ◽  
Finite Temperature ◽  
Temperature Effects ◽  
Density Functional ◽  
Intrinsic Point Defect ◽  
Tetragonal Zro2 ◽  
Theory Analysis ◽  
Functional Theory ◽  
Defect Equilibria

Spin Dynamics at Finite Temperature

2017 ◽  
Author(s):  
Olle Eriksson ◽  
Anders Bergman ◽  
Lars Bergqvist ◽  
Johan Hellsvik
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Finite Temperature ◽  
Temperature Effects ◽  
Density Functional ◽  
Spin Dynamics ◽  
Main Topic ◽  
Stochastic Field ◽  
Microscopic Mechanism ◽  
Functional Theory

In Chapter 4 we presented a microscopic mechanism behind the LL equation and its connection to ab-initio results, such as that provided by density functional theory. All the analysis of Chapter 4 was done by considering a temperature T=0 K. Since most magnetic phenomena of interest are observed at finite temperature, it is important to generalize the analysis presented above to incorporate effects of finite temperature. In the discussion of Eqn. 4.1 it was mentioned briefly that finite temperature effects are incorporated in the stochastic field. Details of the coupling between temperature and the stochastic field, is the main topic of this chapter.

Synthesis, Characterization, and Density Functional Theory Analysis of Uranium and Thorium Complexes Containing Nitrogen-Rich 5-Methyltetrazolate Ligands

2016 ◽  
Vol 55 (10) ◽  
pp. 4941-4950 ◽  
Author(s):  
Kevin P. Browne ◽  
Katie A. Maerzke ◽  
Nicholas E. Travia ◽  
David E. Morris ◽  
Brian L. Scott ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Theory Analysis ◽  
Functional Theory
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