First-principles simulations of binding energies of alloying elements to the ferrite-austenite interface in iron

2018 ◽  
Vol 123 (8) ◽  
pp. 085303 ◽  
Author(s):  
Hao Jin ◽  
Ilya Elfimov ◽  
Matthias Militzer
Keyword(s):  
First Principles ◽  
Binding Energies ◽  
Alloying Elements

First principles study of the structural, electronic and optical properties of crystalline o-phenanthroline

2016 ◽  
Vol 30 (14) ◽  
pp. 1650077 ◽  
Author(s):  
Hajar Nejatipour ◽  
Mehrdad Dadsetani
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
First Principles ◽  
Binding Energies ◽  
Many Body ◽  
Generalized Gradient ◽  
Generalized Gradient Approximation ◽  
Independent Particle ◽  
Excitonic Effects ◽  
Comprehensive Study

In a comprehensive study, structural properties, electronic structure and optical response of crystalline o-phenanthroline were investigated. Our results show that in generalized gradient approximation (GGA) approximation, o-phenanthroline is a direct bandgap semiconductor of 2.60 eV. In the framework of many-body approach, by solving the Bethe–Salpeter equation (BSE), dielectric properties of crystalline o-phenanthroline were studied and compared with phenanthrene. Highly anisotropic components of the imaginary part of the macroscopic dielectric function in o-phenanthroline show four main excitonic features in the bandgap region. In comparison to phenanthrene, these excitons occur at lower energies. Due to smaller bond lengths originated from the polarity nature of bonds in presence of nitrogen atoms, denser packing, and therefore, a weaker screening effect, exciton binding energies in o-phenanthroline were found to be larger than those in phenanthrene. Our results showed that in comparison to the independent-particle picture, excitonic effects highly redistribute the oscillator strength.

First-Principles Analysis on Interaction between Dopant (Ga, Sb) and Contamination Metal Atoms in Ge Crystals

2013 ◽  
Vol 205-206 ◽  
pp. 417-421
Author(s):  
Tatsunori Yamato ◽  
Koji Sueoka ◽  
Takahiro Maeta
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Binding Energies ◽  
Functional Theory ◽  
Substitutional Site ◽  
Metal Impurities ◽  
Metal Atoms ◽  
Total Energies ◽  
Group 3

The lowest energetic configurations of metal impurities in 4throw (Sc - Zn), 5throw (Y - Cd) and 6throw (Hf - Hg) elements in Ge crystals were determined with density functional theory calculations. It was found that the substitutional site is the lowest energetic configuration for most of the calculated metals in Ge. The most stable configurations of dopant (Ga, Sb) - metal complexes in Ge crystals were also investigated. Following results were obtained. (1) For Ga dopant, 1st neighbor T-site is the most stable for metals in group 3 to 7 elements while substitutional site next to Ga atom is the most stable for metals in group 8 to 12 elements. (2) For Sb dopant, substitutional site next to Sb atom is the most stable for all calculated metals. Binding energies of the interstitial metalMiwith the substitutional dopantDswere obtained by the calculated total energies. The calculated results for Ge were compared with those for Si.

Ab-Initio Calculation of the β-SiC/Ni Interface

2001 ◽  
Vol 680 ◽  
Author(s):  
A. Blasetti ◽  
G. Profeta ◽  
S. Picozzi ◽  
A. Continenza ◽  
A. J. Freeman
Keyword(s):  
First Principles ◽  
Ab Initio Calculation ◽  
Surface States ◽  
Binding Energies ◽  
Bonding Mechanism ◽  
Covalent Character ◽  
Adsorption Sites ◽  
Barrier Heights ◽  
Adsorption Energies ◽  
The Stability

ABSTRACTWe investigate the adsorption of a Ni monolayer on the β-SiC(001) surface by means of highly precise first-principles all-electron FLAPW calculations. Total energy calculations for the Si- and C-terminated surfaces reveal high Ni adsorption energies, with respect to other metals, confirming the strong reactivity and the stability of the transition metal/SiC interface. These high binding energies, about 7.3-7.4 eV, are shown to be related to strong p-d hybridization, common to both surface terminations and different adsorption sites, which, despite the large mismatch, may stabilize overlayer growth. A detailed analysis of the bonding mechanism, in terms of density of states and hybridization of the surface states, reveals the strong covalent character of the bonding. We also calculate and discuss the Schottky barrier heights at the Ni/SiC junction for both terminations.

scholarly journals First-principles investigation on diffusion mechanism of alloying elements in dilute Zr alloys

2018 ◽  
Vol 154 ◽  
pp. 161-171 ◽  
Author(s):  
Hai-Jin Lu ◽  
Henry Wu ◽  
Nan Zou ◽  
Xiao-Gang Lu ◽  
Yan-Lin He ◽  
...  
Keyword(s):  
First Principles ◽  
Diffusion Mechanism ◽  
Alloying Elements ◽  
Zr Alloys
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