The choice of the exchange-correlation functional for the determination of the jahn-teller parameters by the density functional theory

2012 ◽  
Vol 113 (6) ◽  
pp. 859-864 ◽  
Author(s):  
Ljubica Andjelković ◽  
Maja Gruden-Pavlović ◽  
Claude Daul ◽  
Matija Zlatar
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Exchange Correlation ◽  
The Density Functional Theory ◽  
Jahn Teller

Density functional theory of two-dimensional electron–hole complexes

2019 ◽  
Vol 33 (12) ◽  
pp. 1950152
Author(s):  
Alexander A. Vasilchenko
Keyword(s):  
Magnetic Field ◽  
Density Functional Theory ◽  
Density Functional ◽  
Two Dimensional ◽  
Dimensional Electron ◽  
Electron Hole ◽  
Functional Theory ◽  
Exchange Correlation ◽  
The Density Functional Theory ◽  
Number Of Particles

The energy of the two-dimensional electron–hole complex has been calculated in the framework of the density functional theory. We show that the energy of a direct two-dimensional exciton, without taking into consideration the exchange–correlation interaction, is very different from the exact value. We find that the number of particles in the indirect electron–hole complexes decreases with increasing interlayer distance in a strong magnetic field.

scholarly journals Determination of the Work Function by the Density Functional Theory

Hyomen Kagaku ◽  
2008 ◽  
Vol 29 (5) ◽  
pp. 321-324
Author(s):  
Koichi KUSAKABE ◽  
Yuichi IKUNO ◽  
Hitose NAGARA
Keyword(s):  
Density Functional Theory ◽  
Work Function ◽  
Density Functional ◽  
Functional Theory ◽  
The Density Functional Theory

scholarly journals Первопринципное иследование полуметаллических свойств сплавов Гейслера Mn-=SUB=-2-=/SUB=-ScZ (Z=Al, Si, P, Ga, Ge, As, In, Sn, Sb)

2021 ◽  
Vol 63 (11) ◽  
pp. 1751
Author(s):  
Д.Р. Байгутлин ◽  
В.В. Соколовский ◽  
О.Н. Мирошкина ◽  
В.Д. Бучельников
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Heusler Alloys ◽  
Metallic State ◽  
Metallic Behavior ◽  
Functional Theory ◽  
Half Metallic ◽  
Spintronic Devices ◽  
Exchange Correlation ◽  
The Density Functional Theory

The properties of Heusler alloys of the Mn2ScZ family (Z = Al, Si, P, Ga, Ge, As, In, Sn, Sb) are investigated within the framework of the density functional theory. The PBE GGA and meta-GGA SCAN functionals were used for approximation of the exchange-correlation interactions. Calculations show that PBE does not predict ideal half-metallic behavior, unlike SCAN. It is shown that at Z = P, Si, a transition from the half-metallic state to the metallic one is observed. This effect can be used to develop tunable spintronic devices.

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