Electronic and structural properties of cementite-type M3X (M=Fe, Co, Ni; X=C or B) by first principles calculations

2006 ◽  
Vol 371 (1) ◽  
pp. 126-132 ◽  
Author(s):  
I.R. Shein ◽  
N.I. Medvedeva ◽  
A.L. Ivanovskii
Keyword(s):  
Structural Properties ◽  
First Principles ◽  
First Principles Calculations ◽  
Electronic And Structural Properties

scholarly journals First-principles calculations of the electronic and structural properties of GaSb

2016 ◽  
Vol 50 (10) ◽  
pp. 1280-1286 ◽  
Author(s):  
E.-E. Castaño-González ◽  
N. Seña ◽  
V. Mendoza-Estrada ◽  
R. González-Hernández ◽  
A. Dussan ◽  
...  
Keyword(s):  
Structural Properties ◽  
First Principles ◽  
First Principles Calculations ◽  
Electronic And Structural Properties

Ab Initio Study of Si Doped Carbon Nanotubes: Electronic and Structural Properties

2001 ◽  
Vol 675 ◽  
Author(s):  
A. Fazzio ◽  
R. J. Baierle ◽  
Solange B. Fagan ◽  
Ronaldo Mota ◽  
Antônio J. R. da Silva
Keyword(s):  
Carbon Nanotubes ◽  
Structural Properties ◽  
First Principles ◽  
Density Functional ◽  
First Principles Calculations ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Si Doped ◽  
Silicon Doped ◽  
Electronic And Structural Properties

ABSTRACTWe report the electronic and structural properties of silicon doped carbon nanotubes using first principles calculations based on the density-functional theory. In the doped metallic nanotube a resonant state appears about 0.7 eV above the Fermi level and for the semiconductor tube the Si introduces an empty level at approximately 0.6 eV above the top of the valence band.

Electronic Structure Calculations of Electronic and Structural Properties of Plutonium 115 Compounds

2005 ◽  
Vol 893 ◽  
Author(s):  
John Wills ◽  
Raquel Lizarraga ◽  
John J. Joyce ◽  
Tomasz Durakiewicz ◽  
John L. Sarrao ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Structural Properties ◽  
Electron Correlation ◽  
First Principles ◽  
Electronic States ◽  
Electronic Structure Calculations ◽  
First Principles Calculations ◽  
Level Model ◽  
Electronic And Structural Properties ◽  
Structure Calculations

AbstractThe 5f electronic states in elemental Pu and Pu compounds exhibit elements of both itinerant and localized behavior. Several first-principles calculations have been presented to describe this balance, differing in the manner in which electron correlation is included in the calculation. This paper describes a calculations performed with the Mixed Level Model (MLM), presenting calculated results for the two Pu compounds, PuRhGa5 and PuCoGa5. The MLM results are compared with other calculations and the differences discussed.

scholarly journals A first principles study of p-type defects in LaCrO3

2017 ◽  
Vol 19 (34) ◽  
pp. 22870-22876 ◽  
Author(s):  
Samira Dabaghmanesh ◽  
Nasrin Sarmadian ◽  
Erik C. Neyts ◽  
Bart Partoens
Keyword(s):  
Structural Properties ◽  
Point Defects ◽  
First Principles ◽  
First Principles Calculations ◽  
First Principles Study ◽  
P Type ◽  
Electronic And Structural Properties

The electronic and structural properties of various point defects in LaCrO3 have been investigated using first principles calculations.

A First-Principles Study of the Electronic and Structural Properties of γ-TaON.

ChemInform ◽  
2007 ◽  
Vol 38 (27) ◽  
Author(s):  
Holger Wolff ◽  
Thomas Bredow ◽  
Martin Lerch ◽  
Heikko Schilling ◽  
Elisabeth Irran ◽  
...  
Keyword(s):  
Structural Properties ◽  
First Principles ◽  
First Principles Study ◽  
Electronic And Structural Properties

Structural properties of tetrahedrally coordinated crystals from first-principles calculations of pressure and total energies

1985 ◽  
Vol 31 (8) ◽  
pp. 5327-5334 ◽  
Author(s):  
C. O. Rodríguez ◽  
V. A. Kuz ◽  
E. L. Peltzer y Blancá ◽  
O. M. Cappannini
Keyword(s):  
Structural Properties ◽  
First Principles ◽  
First Principles Calculations ◽  
Total Energies
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