Lattice vibrational properties of Al2X  (X  =   Sc, Y) from density functional theory calculations

2012 ◽  
Vol 152 (2) ◽  
pp. 76-80 ◽  
Author(s):  
E. Deligoz ◽  
K. Colakoglu ◽  
H.B. Ozisik ◽  
Y.O. Ciftci
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Vibrational Properties ◽  
Functional Theory

Updated references for the structural, electronic, and vibrational properties of TiO2(B) bulk using first-principles density functional theory calculations

2009 ◽  
Vol 130 (20) ◽  
pp. 204501 ◽  
Author(s):  
Mouna Ben Yahia ◽  
Frédéric Lemoigno ◽  
Thomas Beuvier ◽  
Jean-Sébastien Filhol ◽  
Mireille Richard-Plouet ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Vibrational Properties ◽  
Functional Theory

Structural characterization, reactivity, and vibrational properties of silver clusters: a new global minimum for Ag16

2020 ◽  
Vol 22 (46) ◽  
pp. 27255-27262
Author(s):  
Peter L. Rodríguez-Kessler ◽  
Adán R. Rodríguez-Domínguez ◽  
Desmond MacLeod Carey ◽  
Alvaro Muñoz-Castro
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Structural Characterization ◽  
Density Functional ◽  
Global Minimum ◽  
Density Functional Theory Calculations ◽  
Silver Clusters ◽  
Vibrational Properties ◽  
Functional Theory

In the present work, the lowest energy structures and electronic properties of Agn clusters up to n = 16 are investigated using a successive growth algorithm coupled with density functional theory calculations (DFT).

scholarly journals High pressure structural behaviour of 5,5′-bitetrazole-1,1′-diolate based energetic materials: a comparative study from first principles calculations

RSC Advances ◽  
2020 ◽  
Vol 10 (42) ◽  
pp. 24867-24876
Author(s):  
B. Moses Abraham
Keyword(s):  
Density Functional Theory ◽  
High Pressure ◽  
First Principles ◽  
Energetic Materials ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Vibrational Properties ◽  
First Principles Calculations ◽  
Structural Behaviour ◽  
Functional Theory

We report the high pressure structural and vibrational properties of 5,5′-bitetrazole-1,1′-diolate based energetic ionic salts via dispersion-corrected density functional theory calculations.

Vibrational properties of Ti3C2and Ti3C2T2(T = O, F, OH) monosheets by first-principles calculations: a comparative study

2015 ◽  
Vol 17 (15) ◽  
pp. 9997-10003 ◽  
Author(s):  
Tao Hu ◽  
Jiemin Wang ◽  
Hui Zhang ◽  
Zhaojin Li ◽  
Minmin Hu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Comparative Study ◽  
First Principles ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Vibrational Properties ◽  
First Principles Calculations ◽  
Functional Theory

Structural and vibrational properties of emerging Ti3C2and T-terminated Ti3C2T2(T = O, F, OH) monosheets are studied by density functional theory calculations.

Reply to ‘Comment on “Structural characterization, reactivity, and vibrational properties of silver clusters: A new global minimum for Ag16”’ by P. V. Nhat, N. T. Si, L. V. Duong and M. T. Nguyen, Phys. Chem. Chem. Phys., 2021, 23, DOI: D1CP00646K

2021 ◽  
Author(s):  
Peter L. Rodríguez-Kessler ◽  
Adán R. Rodríguez-Domínguez ◽  
Desmond MacLeod-Carey ◽  
Alvaro Muñoz-Castro
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Original Work ◽  
Global Minimum ◽  
Density Functional Theory Calculations ◽  
Chem Phys ◽  
Silver Clusters ◽  
Vibrational Properties ◽  
Functional Theory ◽  
Phys Chem Chem Phys

The electronic and vibrational properties of the new most stable Ag15 cluster are investigated by density functional theory calculations (DFT) and compared with the results of the original work.

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