Structural Stability and Electronic Properties of (GanNn)m Micro Cluster by Using Ab-Initio and Tight-Binding Study

2018 ◽  
Vol 10 (7) ◽  
pp. 727-731
Author(s):  
Deep Kumar ◽  
Asheesh Kumar ◽  
Jitendra Kumar ◽  
Devesh Kumar
Keyword(s):  
Ab Initio ◽  
Electronic Properties ◽  
Structural Stability ◽  
Tight Binding ◽  
Binding Study

Germanene: a new electronic gas sensing material

RSC Advances ◽  
2016 ◽  
Vol 6 (104) ◽  
pp. 102264-102271 ◽  
Author(s):  
Sanjeev K. Gupta ◽  
Deobrat Singh ◽  
Kaptansinh Rajput ◽  
Yogesh Sonvane
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Electronic Properties ◽  
Structural Stability ◽  
Density Functional ◽  
Gas Sensing ◽  
Functional Theory ◽  
Adsorption Characteristics ◽  
Sensing Material ◽  
Gas Molecules

The structural stability and electronic properties of the adsorption characteristics of several toxic gas molecules (NH3, SO2 and NO2) on a germanene monolayer were investigated using density functional theory (DFT) based on an ab initio method.

A type of novel Weyl semimetal candidate: layered transition metal monochalcogenides Mo2XY (X, Y = S, Se, Te, X ≠ Y)

Nanoscale ◽  
2020 ◽  
Vol 12 (7) ◽  
pp. 4602-4611 ◽  
Author(s):  
Lijun Meng ◽  
Yizhi Li ◽  
Jiafang Wu ◽  
LingLing Zhao ◽  
Jianxin Zhong
Keyword(s):  
Transition Metal ◽  
Ab Initio ◽  
Electronic Properties ◽  
Tight Binding ◽  
Weyl Semimetal ◽  
Tight Binding Method ◽  
Layered Transition Metal ◽  
Strain Modulation

Based on ab initio calculations and the Wannier-based tight-binding method, we studied the topological electronic properties and strain modulation of transition metal monochalcogenides (TMM) Mo2XY (X, Y = S, Se, Te, X ≠ Y).

The energetic and electronic properties of atomic hydrogen on MgO(001) surface: Tight-binding and Ab initio calculations

2001 ◽  
Vol 18 (4) ◽  
pp. 512-517 ◽  
Author(s):  
Soong-Hyuck Suh ◽  
Woong-Ki Min ◽  
Woo-Chul Kim ◽  
Seung-Bak Rho ◽  
Won-Sool Ahn ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Electronic Properties ◽  
Atomic Hydrogen ◽  
Tight Binding

Morphologies and Related Electronic Properties of Carbon Nanotubes

1998 ◽  
Vol 13 (9) ◽  
pp. 2368-2379 ◽  
Author(s):  
J-C. Charlier
Keyword(s):  
Carbon Nanotubes ◽  
Solid State ◽  
Structural Optimization ◽  
Ab Initio ◽  
Electronic Properties ◽  
Graphene Sheet ◽  
Electronic Structures ◽  
Tight Binding ◽  
Electronic States

The electronic structures of different morphologies of carbon nanotubes are investigated within either tight-binding or ab initio frameworks. After a brief description of the electronic properties of the “perfect” rolled-up graphene sheet, nanotubes containing pentagon-heptagon pairs, tips (hemispherical caps), sp3-like lines responsible for polygonization, multishell and solid-state packings (bundles) are studied in order to point out the influence of such defects on the electronic states of the “perfect” cylinders. Most of the time, a structural optimization was performed on the atomic topology, prior to the calculation of the electronic properties. Connections with experimental facts are indicated as frequently as possible.

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