scholarly journals The electronic and structural properties in Ca 2 TiMnO 6 double perovskite: The first principle study

2016 ◽  
Vol 9 ◽  
pp. 35-39 ◽  
Author(s):  
G. Tse ◽  
D. Yu
Keyword(s):  
Structural Properties ◽  
Double Perovskite ◽  
First Principle ◽  
Electronic And Structural Properties

Effects of C1–3-doping on electronic and structural properties of Stone–Wales defective boron nitride nanotubes as well as their NO gas sensitivity

RSC Advances ◽  
2016 ◽  
Vol 6 (14) ◽  
pp. 11353-11369 ◽  
Author(s):  
Hossein Roohi ◽  
Layla Maleki
Keyword(s):  
Boron Nitride ◽  
Structural Properties ◽  
Boron Nitride Nanotubes ◽  
First Principle ◽  
Chemical Sensitivity ◽  
Gas Sensitivity ◽  
Electronic And Structural Properties

In this work, a first principle exploration was performed to investigate the electronic and structural properties of C-doped Stone–Wales (SW) defective (6,0) single-walled boron nitride nanotubes (BNNTs) as well as their chemical sensitivity toward NO gas using DFT approach.

scholarly journals Doping Evolution of the Local Electronic and Structural Properties of the Double Perovskite Ba2Na1–xCaxOsO6

2020 ◽  
Vol 124 (30) ◽  
pp. 16577-16585
Author(s):  
Jagadesh Kopula Kesavan ◽  
Dario Fiore Mosca ◽  
Samuele Sanna ◽  
Francesco Borgatti ◽  
Götz Schuck ◽  
...  
Keyword(s):  
Structural Properties ◽  
Double Perovskite ◽  
Electronic And Structural Properties

STUDY OF THE ELECTRONIC AND STRUCTURAL PROPERTIES OF ZnO CLUSTERS

2010 ◽  
Vol 24 (17) ◽  
pp. 3297-3309 ◽  
Author(s):  
BIPLAB SANYAL ◽  
ABHIJIT MOOKERJEE
Keyword(s):  
Electronic Structure ◽  
Structural Properties ◽  
Size Range ◽  
Binding Energies ◽  
First Principle ◽  
Ring Structures ◽  
Zno Clusters ◽  
Electronic And Structural Properties ◽  
Homo Lumo

We present a systematic first-principle study of the structures, energetics and electronic structure of (ZnO) n clusters in the size range 1 ≤ n≤ 12. We show that the planar ring structures are stable for n < 8, while spheroidal structures made out of rings of (ZnO) 3 and (ZnO) 2 are stable for n ≥ 8. We examine the binding energies and HOMO–LUMO gaps of the clusters and try to understand our results from simple physical ideas.

Electronic and structural properties of low-index L12–Al3Zr surfaces by first-principle calculations

Calphad ◽  
2019 ◽  
Vol 66 ◽  
pp. 101645 ◽  
Author(s):  
Tianxing Yang ◽  
Xiujun Han ◽  
Zongye Ding ◽  
Yuanxu Wang ◽  
Jianguo Li
Keyword(s):  
Structural Properties ◽  
First Principle ◽  
First Principle Calculations ◽  
Electronic And Structural Properties

Electronic and structural properties ofLa3Ni2B2N3

1995 ◽  
Vol 51 (13) ◽  
pp. 8668-8671 ◽  
Author(s):  
David J. Singh ◽  
Warren E. Pickett
Keyword(s):  
Structural Properties ◽  
Electronic And Structural Properties
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