Electronic structure and physical properties of MiXi clusters (M = B, Al; X = N, P;i = 1, 2, 3):Ab initio study

2007 ◽  
Vol 29 (2) ◽  
pp. 233-246 ◽  
Author(s):  
Milan Ončák ◽  
Martin Srnec
Keyword(s):  
Electronic Structure ◽  
Physical Properties ◽  
Ab Initio ◽  
Ab Initio Study

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

Ab initio study on physical properties of wurtzite, zincblende, and rocksalt structures of zinc oxide using revised functionals

2015 ◽  
Vol 31 ◽  
pp. 700-708 ◽  
Author(s):  
Fang-Guang Kuang ◽  
Xiao-Yu Kuang ◽  
Shu-Ying Kang ◽  
Ming-Min Zhong ◽  
Xiao-Wei Sun
Keyword(s):  
Zinc Oxide ◽  
Physical Properties ◽  
Ab Initio ◽  
Ab Initio Study
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