Electronic structure and mechanical properties of Sc3AC (A = Al, Ga, In, Tl) and Sc3BN(B = Al, In): Ab-initio study

2012 ◽  
Vol 23 ◽  
pp. 39-48 ◽  
Author(s):  
V. Kanchana ◽  
Swetarekha Ram
Keyword(s):  
Mechanical Properties ◽  
Electronic Structure ◽  
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.

An ab-initio study of structure and mechanical properties of rocksalt ZrN and its bilayers

2021 ◽  
Vol 328 ◽  
pp. 114218
Author(s):  
Fatemeh Shirvani ◽  
Aliasghar Shokri ◽  
Bahram Abedi Ravan
Keyword(s):  
Mechanical Properties ◽  
Ab Initio ◽  
Ab Initio Study

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

Ab - initio study of alloying effects on structure stability and mechanical properties of α-Nb 5 Si 3

2015 ◽  
Vol 108 ◽  
pp. 121-127 ◽  
Author(s):  
Songxin Shi ◽  
Linggang Zhu ◽  
Lina Jia ◽  
Hu Zhang ◽  
Zhimei Sun
Keyword(s):  
Mechanical Properties ◽  
Ab Initio ◽  
Structure Stability ◽  
Ab Initio Study ◽  
Alloying Effects
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