First-Principle Studies on the Stability of AlN(0001)/NbB2(0001) Interface

2014 ◽  
Vol 1052 ◽  
pp. 18-23
Author(s):  
Hui Zhao ◽  
Kai Yuan Liu ◽  
Qian Han
Keyword(s):  
Density Functional Theory ◽  
Energy Density ◽  
Density Functional ◽  
Stable Configuration ◽  
Stable Model ◽  
First Principle ◽  
Total Energy Density ◽  
Energy Density Functional ◽  
Functional Theory ◽  
The Stability

The stability behaviour of AlN(0001)/NbB2(0001) interface was calculated by first-principle total-energy density functional theory. The calculation indicated that the stable NbB2(0001) surface is B terminated. We joined the AlN(0001) slab and the NbB2(0001) slab with different terminations together to construct all possible AlN(0001)/NbB2(0001) interface models, and calculated their interface energies to confirm the relatively stable model. We concluded that the structure with Al is on top of B in the interface AlN (0001)/NbB2(0001) is the most stable configuration.

Microscopic 6 Li- 28 Si potential from the energy-density functional theory

2008 ◽  
Vol 84 (5) ◽  
pp. 52001 ◽  
Author(s):  
S. Hossain ◽  
M. N. A. Abdullah ◽  
A. S. B. Tariq ◽  
M. A. Uddin ◽  
A. K. Basak ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Energy Density ◽  
Density Functional ◽  
Energy Density Functional ◽  
Functional Theory

scholarly journals Natural units for nuclear energy density functional theory

2010 ◽  
Vol 82 (1) ◽  
Author(s):  
M. Kortelainen ◽  
R. J. Furnstahl ◽  
W. Nazarewicz ◽  
M. V. Stoitsov
Keyword(s):  
Density Functional Theory ◽  
Energy Density ◽  
Density Functional ◽  
Nuclear Energy ◽  
Energy Density Functional ◽  
Functional Theory
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