An ab initio calculation of the geometries and electronic structures of phospha-alkyne cations: R—CP+(R = H, CH3, NH2, OH and F)

1986 ◽  
Vol 82 (5) ◽  
pp. 817-823 ◽  
Author(s):  
Tae-Kyu Ha ◽  
Minh Tho Nguyen
Keyword(s):  
Ab Initio ◽  
Electronic Structures ◽  
Ab Initio Calculation

scholarly journals Ab-initio Calculation of Electronic Structures and Magnetic Properties of Dilute Aluminium Pnictides

2019 ◽  
Vol 30 (3) ◽  
pp. 11-20
Author(s):  
Mohammad Shahjahan ◽  
◽  
Tanjila Khan ◽  
Md. Forman Ullah ◽  
Mohammad Mizanur Rahman ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Ab Initio ◽  
Electronic Structures ◽  
Ab Initio Calculation

Ab initio calculation of the electronic structures of the Φ3 ground and Φ5 excited states of CoH

2007 ◽  
Vol 126 (14) ◽  
pp. 144307 ◽  
Author(s):  
Mutsumi Tomonari ◽  
Rei Okuda ◽  
Umpei Nagashima ◽  
Kiyoshi Tanaka ◽  
Tsuneo Hirano
Keyword(s):  
Ab Initio ◽  
Excited States ◽  
Electronic Structures ◽  
Ab Initio Calculation

Ab-Initio Calculation for the Study of Nano Scale Silicon Based Device Structure

2008 ◽  
Vol 139 ◽  
pp. 113-118
Author(s):  
Sudip Chakraborty ◽  
G. Sashidhar ◽  
S.V. Ghaisas ◽  
V. Sundararajan
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Density Of States ◽  
Electronic Structures ◽  
Ab Initio Calculation ◽  
Electronic Devices ◽  
Silicon Structure ◽  
Device Structure ◽  
Scaling Down ◽  
Silicon Based

Motivated by the possibility of scaling down of various electronic devices at the nanolevel, we have chosen a simple p-n junction like device in silicon structure. An aggregation of seventy-eight silicon atoms, passivated by oxygen is considered. We compute the electronic structure of such a cluster and then the density of states and the optical spectra for this aggregate are compared with a modified one. The modification is introduced by substituting phosphorus and boron atom within this cluster of silicon atoms in both sides in order to make a p-n junction like situation. A variant of this p-n junction like structure is introduced by adding a layer of oxygen between the phosphorus and boron regions. Comparison of the electronic structures of all these systems reveals several interesting properties.

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