DFT study of the polarization behaviors of various distorted barium titanate crystals: The role of atomic displacements

2018 ◽  
Vol 538 ◽  
pp. 120-130 ◽  
Author(s):  
Mojtaba Mirseraji ◽  
Mehran Gholipour Shahraki
Keyword(s):  
Barium Titanate ◽  
Dft Study ◽  
Atomic Displacements

scholarly journals The role of oxygen vacancies on the vibrational motions of hydride ions in the oxyhydride of barium titanate

2020 ◽  
Vol 8 (13) ◽  
pp. 6360-6371 ◽  
Author(s):  
Carin Eklöf-Österberg ◽  
Laura Mazzei ◽  
Erik Jedvik Granhed ◽  
Göran Wahnström ◽  
Reji Nedumkandathil ◽  
...  
Keyword(s):  
Barium Titanate ◽  
Oxygen Vacancies ◽  
Dft Study ◽  
Vibrational Dynamics ◽  
Effect Of Oxygen ◽  
Hydride Ions

Combined INS and DFT study on BaTiO3−xHx unravels the effect of oxygen vacancies on the vibrational dynamics of hydride ions.

scholarly journals Acetylene and Ethylene Adsorption on a β-Mo2C(100) Surface: A Periodic DFT Study on the Role of C- and Mo-Terminations for Bonding and Hydrogenation Reactions

2017 ◽  
Vol 121 (36) ◽  
pp. 19786-19795 ◽  
Author(s):  
Carlos Jimenez-Orozco ◽  
Elizabeth Florez ◽  
Andres Moreno ◽  
Ping Liu ◽  
José A. Rodriguez
Keyword(s):  
Dft Study ◽  
Ethylene Adsorption ◽  
Hydrogenation Reactions ◽  
Periodic Dft

Formation of Ag2, Au2 and AgAu particles on MgO(100): DFT study on the role of support-induced charge transfer in metal–metal interactions

2009 ◽  
Vol 255 (16) ◽  
pp. 7380-7384 ◽  
Author(s):  
Silvia A. Fuente ◽  
Patricia G. Belelli ◽  
María M. Branda ◽  
Ricardo M. Ferullo ◽  
Norberto J. Castellani
Keyword(s):  
Charge Transfer ◽  
Dft Study ◽  
Metal Interactions ◽  
Metal Metal ◽  
Induced Charge

Role of the coulomb interaction on the ferroelectric instability of barium titanate

1996 ◽  
Vol 186 (1) ◽  
pp. 73-76 ◽  
Author(s):  
PH. Ghosez ◽  
X. Gonze ◽  
J. -P. Michenaud
Keyword(s):  
Barium Titanate ◽  
Coulomb Interaction

scholarly journals Intermolecular modulation of IR intensities in the solid state. The role of weak interactions in polyethylene crystal: A computational DFT study

2016 ◽  
Vol 145 (14) ◽  
pp. 144901 ◽  
Author(s):  
Daria Galimberti ◽  
Alberto Milani ◽  
Lorenzo Maschio ◽  
Chiara Castiglioni
Keyword(s):  
Solid State ◽  
Weak Interactions ◽  
Dft Study ◽  
Ir Intensities
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