scholarly journals The Electronic Structure of Graphene Nanoislands: A CAS-SCF and NEVPT2 Study

2018 ◽  
Vol 2018 ◽  
pp. 1-14 ◽  
Author(s):  
Lucy Cusinato ◽  
Stefano Evangelisti ◽  
Thierry Leininger ◽  
Antonio Monari
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Graphene Layer ◽  
Tight Binding ◽  
High Symmetry ◽  
Ab Initio Study ◽  
Convex Polygons ◽  
Open Shells ◽  
Regular Convex ◽  
Closed Shells

This paper presents a tight binding and ab initio study of finite graphene nanostructures. The attention is focused on three types of regular convex polygons: triangles, rhombuses, and hexagons, which are the most simple high-symmetry convex structures that can be ideally cut out of a graphene layer. Three different behaviors are evidenced for these three classes of compounds: closed-shells for hexagons; low-spin open-shells for rhombuses; high-spin open-shells for triangles.

Electronic structure and optical properties of CuWO4: An ab initio study

2012 ◽  
Vol 63 ◽  
pp. 163-167 ◽  
Author(s):  
M.V. Lalić ◽  
Z.S. Popović ◽  
F.R. Vukajlović
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Ab Initio ◽  
Ab Initio Study

Effect of Chromium and Vanadium on Nanolayered Ternary Carbides: AB Initio Study

2009 ◽  
Vol 609 ◽  
pp. 239-242
Author(s):  
A.E. Merad ◽  
M.B. Kanoun
Keyword(s):  
Electronic Structure ◽  
Total Energy ◽  
Ab Initio ◽  
Structural Parameters ◽  
Ab Initio Study ◽  
Generalized Gradient ◽  
Generalized Gradient Approximation ◽  
Full Relaxation ◽  
Relaxation Procedure ◽  
Ternary Carbides

The Cr2AlC and V2AlC nanolayered ternary carbides are studied by performing APW-lo ab initio total energy calculations within the recent Wu-Cohen generalized gradient approximation GGA. Using full relaxation procedure of the volume and the atomic positions we obtained the structural parameters and electronic structure of the optimization hexagonal. Results were compared with the experimental ones. Interesting features are deduced. In fact, we have shown why these materials are conductors.

Tailoring the electronic structure and magnetic properties of pyrochlore Co2Ti1-xGexO4: A GGA+U ab initio study

2021 ◽  
Author(s):  
Sayandeep Ghosh ◽  
Sobhit Singh ◽  
Debashish Das ◽  
Subhradip Ghosh ◽  
Pankaj Kumar Mishra ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
Ab Initio ◽  
Ab Initio Study

scholarly journals Electronic structure and phase transformation in ZnSe: An ab initio study

2010 ◽  
Vol 59 (2) ◽  
pp. 1219
Author(s):  
Ji Zheng-Hua ◽  
Zeng Xiang-Hua ◽  
Cen Jie-Ping ◽  
Tan Ming-Qiu
Keyword(s):  
Phase Transformation ◽  
Electronic Structure ◽  
Ab Initio ◽  
Ab Initio Study

An AB initio study of the electronic structure of C2O2

1974 ◽  
Vol 24 (3) ◽  
pp. 389-394 ◽  
Author(s):  
Nelson H.F. Beebe ◽  
John R. Sabin
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Ab Initio Study

Ab Initio Study of the Electronic Structure and Magnetic Properties of Vanadium-Doped CdTe with Vacancy Defects

2017 ◽  
Vol 30 (10) ◽  
pp. 2883-2889 ◽  
Author(s):  
Abderrahim Ait Raiss ◽  
Younes Sbai ◽  
Lahoucine Bahmad ◽  
Abdelilah Benyoussef
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
Ab Initio ◽  
Ab Initio Study ◽  
Vacancy Defects
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