Structural stabilities, electronic structure, optical and elastic properties of ternary Fe2SiO4 spinel: An ab initio study

2020 ◽  
Vol 25 ◽  
pp. 101665
Author(s):  
Idris Muhammad Chiromawa ◽  
Amiruddin Shaari ◽  
Razif Razali ◽  
Lawan Sani Taura ◽  
Abdullahi Lawal
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Elastic Properties ◽  
Ab Initio Study

Ab Initio Study of the Electronic Structure, Elastic Properties, Magnetic Feature and Thermodynamic Properties of the Ba2NiMoO6 Material

2018 ◽  
Vol 192 (5-6) ◽  
pp. 265-285 ◽  
Author(s):  
C. E. Deluque Toro ◽  
A. S. Mosquera Polo ◽  
A. V. Gil Rebaza ◽  
D. A. Landínez Téllez ◽  
J. Roa-Rojas
Keyword(s):  
Electronic Structure ◽  
Thermodynamic Properties ◽  
Ab Initio ◽  
Elastic Properties ◽  
Magnetic Feature ◽  
Ab Initio Study

An ab initio study of the electronic structure and elastic properties of the newly discovered ternary carbide

2009 ◽  
Vol 149 (47-48) ◽  
pp. 2156-2159 ◽  
Author(s):  
Yuelei Bai ◽  
Xiaodong He ◽  
Yibin Li ◽  
Chuncheng Zhu ◽  
Mingwei Li
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Elastic Properties ◽  
Ab Initio Study ◽  
Ternary Carbide

Ab initio study of the electronic structure and elastic properties of Al 5 C 3 N

2011 ◽  
Vol 20 (12) ◽  
pp. 126201 ◽  
Author(s):  
Xue-Wen Xu ◽  
Long Hu ◽  
Xiao Yu ◽  
Zun-Ming Lu ◽  
Ying Fan ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Elastic Properties ◽  
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
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