Structural, elastic, electronic and vibrational properties of BaRh2P2 and SrIr2As2 superconductors: A DFT study

2018 ◽  
Vol 740 ◽  
pp. 754-765 ◽  
Author(s):  
M.I. Kholil ◽  
M.S. Ali ◽  
M. Aftabuzzaman
Keyword(s):  
Dft Study ◽  
Vibrational Properties

Intra-octahedral distortion on lamellar potassium niobate K4Nb6O17: a periodic DFT study of structural, electronic and vibrational properties

2020 ◽  
Vol 22 (29) ◽  
pp. 16562-16570
Author(s):  
Juliana Kelly D. Souza ◽  
Thiago M. Duarte ◽  
Iêda Maria Garcia dos Santos ◽  
Júlio Ricardo Sambrano ◽  
Ary da Silva Maia ◽  
...  
Keyword(s):  
Dft Calculation ◽  
Dft Study ◽  
Potassium Niobate ◽  
Vibrational Properties ◽  
Periodic Dft ◽  
Octahedral Distortion

DFT calculation applied to K4Nb6O17 allowed to identify and correlate its electronic and vibrational properties with [NbO6] intraoctahedral distortion.

DFT study of structural and vibrational properties of guanidinium derivatives

2009 ◽  
Vol 907 (1-3) ◽  
pp. 16-21 ◽  
Author(s):  
Teodora Todorova ◽  
Oliver Kröcher ◽  
Bernard Delley
Keyword(s):  
Dft Study ◽  
Vibrational Properties

First-principles DFT study of the structural, electronic and vibrational properties of azidopentazole

2001 ◽  
Vol 340 (5-6) ◽  
pp. 565-570 ◽  
Author(s):  
Jens Kortus ◽  
Mark R. Pederson ◽  
Steven L. Richardson
Keyword(s):  
First Principles ◽  
Dft Study ◽  
Vibrational Properties

The vibrational properties of formic acid as monomer and dimer: a DFT study

2005 ◽  
Vol 37 (2) ◽  
pp. 179-187 ◽  
Author(s):  
L.E. Fernández ◽  
A.C. Gómez Marigliano ◽  
E.L. Varetti
Keyword(s):  
Formic Acid ◽  
Dft Study ◽  
Vibrational Properties

A DFT Study of the Structural and Vibrational Properties of α,ω-diamines

2007 ◽  
Author(s):  
S. Saǧlam ◽  
A. Özbay ◽  
S. Haman Bayari
Keyword(s):  
Dft Study ◽  
Vibrational Properties
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