An accurate total energy density functional

2007 ◽  
Vol 107 (15) ◽  
pp. 2995-3000 ◽  
Author(s):  
Baojing Zhou ◽  
Yan Alexander Wang
Keyword(s):  
Energy Density ◽  
Total Energy ◽  
Density Functional ◽  
Total Energy Density ◽  
Energy Density Functional

The Studies of ScB2 (0001) Surfaces from the First-Principles

2014 ◽  
Vol 989-994 ◽  
pp. 688-693
Author(s):  
Hui Zhao ◽  
Qian Han
Keyword(s):  
Energy Density ◽  
Total Energy ◽  
Electronic Properties ◽  
First Principles ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Surface Structures ◽  
Charge Accumulation ◽  
Total Energy Density ◽  
Energy Density Functional

We conduct first-principles total-energy density functional calculations to study the ScB2 (0001) surfaces. The optimized surface structures and electronic properties are obtained. The results show that Sc-terminated surface is thermodynamically more favorable in most of range. The relaxations indicate that it is mainly localized within top three layers and it is less relaxation for Sc-terminated surface. The surface induced features in DOS disappear slowly for the B-terminated surface but vanish rapidly for the Sc-terminated surface. For the Sc-terminated surface, it shows strong metallic property. Simultaneously, both termination surfaces are found charge accumulation relative to the idea surface. Sc-B bonds are strengthened result in the outermost interface spacing are all contracted.

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.

scholarly journals Intermediate Band Studies of Substitutional V2+, Cr2+, and Mn2+ Defects in ZnTe Alloys

2020 ◽  
Vol 10 (24) ◽  
pp. 8937
Author(s):  
Jen-Chuan Tung ◽  
Bang-Wun Lin ◽  
Po-Liang Liu
Keyword(s):  
Energy Density ◽  
Transition Metal ◽  
First Principles ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Emission Spectra ◽  
Total Energy Density ◽  
Energy Density Functional ◽  
Intermediate Band ◽  
Jahn Teller

We present first-principles total-energy density functional calculations to study the intermediate band states of substitutional V2+, Cr2+, and Mn2+ ions in ZnTe alloys. The intermediate band states of substitutional transition metal defects of TM2+xZn1−xTe (TM = V, Cr, Mn) alloys are examined as their atomic, structural, and electronic analysis. Our findings show that the scissor-corrected transitions due to Jahn-Teller effects lead to the wavelengths 2530 nm and 2695 nm in the emission spectra. Our findings agree with previously reported experimental results.

Temperature and Strain Rate Effects in Grain Boundary Sliding

1995 ◽  
Vol 408 ◽  
Author(s):  
C. Molteni ◽  
G. P. Francis ◽  
M. C. Payne ◽  
V. Heine
Keyword(s):  
Grain Boundary ◽  
Strain Rate ◽  
Total Energy ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Grain Boundary Sliding ◽  
Total Energy Density ◽  
Energy Density Functional ◽  
Strain Rate Effects ◽  
Rate Effects

AbstractWe have performed total energy density functional theory calculations to investigate the sliding process at the ∑ = 5 (001) twist grain boundary in germanium. The accurate quantum mechanical description of the interatomic bonding provides valuable insights into the mechanisms of bond breaking and remaking that occur during the sliding.In this paper we show how total energy calculations can be used to describe finite temperature and strain rate effects in this grain boundary.

scholarly journals Octupole correlations in light actinides from the interacting boson model based on the Gogny energy density functional

2020 ◽  
Vol 102 (6) ◽  
Author(s):  
K. Nomura ◽  
R. Rodríguez-Guzmán ◽  
Y. M. Humadi ◽  
L. M. Robledo ◽  
J. E. García-Ramos
Keyword(s):  
Energy Density ◽  
Density Functional ◽  
Interacting Boson Model ◽  
Energy Density Functional ◽  
Model Based ◽  
Boson Model
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