Core structure of screw dislocations in hcp Ti: an ab initio DFT study

Author(s):  
Nathalie Tarrat ◽  
Magali Benoit ◽  
Joseph Morillo
2008 ◽  
Vol 40 (1) ◽  
pp. 2-6 ◽  
Author(s):  
Y. Umeno ◽  
Y. Kinoshita ◽  
T. Kitamura

2005 ◽  
Vol 109 (46) ◽  
pp. 22045-22052 ◽  
Author(s):  
R. E. A. Kelly ◽  
Y. J. Lee ◽  
L. N. Kantorovich
Keyword(s):  

2007 ◽  
Vol 118 (1) ◽  
pp. 271-279 ◽  
Author(s):  
Alexander V. Gaenko ◽  
Ajitha Devarajan ◽  
Laura Gagliardi ◽  
Roland Lindh ◽  
Giorgio Orlandi
Keyword(s):  

RSC Advances ◽  
2017 ◽  
Vol 7 (12) ◽  
pp. 6889-6901 ◽  
Author(s):  
M. Ya. Rudysh ◽  
M. G. Brik ◽  
O. Y. Khyzhun ◽  
A. O. Fedorchuk ◽  
I. V. Kityk ◽  
...  

The structural, electronic properties and ionicity of the α-LiNH4SO4dielectric crystals are examined using a complex approach: experimental studies of X-ray spectroscopy and the first principles band structure techniques within a framework of DFT.


2001 ◽  
Vol 85 (4-5) ◽  
pp. 546-556 ◽  
Author(s):  
J. Cruz ◽  
L. M. R. Martínez-Aguilera ◽  
R. Salcedo ◽  
M. Castro

2020 ◽  
Vol 41 (6) ◽  
pp. 593-604
Author(s):  
A. Shahmoradi ◽  
M. Ghorbanzadeh Ahangari ◽  
M. Jahanshahi ◽  
M. Mirghoreishi ◽  
E. Fathi ◽  
...  
Keyword(s):  

2014 ◽  
Vol 4 (8) ◽  
pp. 2550-2563 ◽  
Author(s):  
Eugenio Furtado de Souza ◽  
Teodorico C. Ramalho ◽  
Carlos Alberto Chagas ◽  
Ricardo Bicca de Alencastro

Herein, we present periodic DFT-based calculations on the thiophene and its H-derivatives adsorption and reaction pathways over niobium carbide and nitride cubic face-centered (001) surfaces.


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