scholarly journals Thermodynamic properties of pure and doped (B, N) graphene

RSC Advances ◽  
2016 ◽  
Vol 6 (15) ◽  
pp. 12158-12168 ◽  
Author(s):  
Sarita Mann ◽  
Pooja Rani ◽  
Ranjan Kumar ◽  
Girija S. Dubey ◽  
V. K. Jindal
Keyword(s):  
Experimental Data ◽  
Perturbation Theory ◽  
Thermodynamic Properties ◽  
Ab Initio ◽  
Graphene Sheet ◽  
Density Functional ◽  
Thermodynamical Properties ◽  
Density Functional Perturbation Theory ◽  
Doped Graphene

Ab initio density functional perturbation theory (DFPT) has been employed to study the thermodynamical properties of pure and doped graphene sheet and the results have been compared with available theoretical and experimental data.

Assignment of Raman-active vibrational modes of tetragonal mackinawite: Raman investigations and ab initio calculations

RSC Advances ◽  
2014 ◽  
Vol 4 (49) ◽  
pp. 25827-25834 ◽  
Author(s):  
Y. El Mendili ◽  
B. Minisini ◽  
A. Abdelouas ◽  
J.-F. Bardeau
Keyword(s):  
Experimental Data ◽  
Perturbation Theory ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Density Functional ◽  
Direct Methods ◽  
Vibrational Modes ◽  
Dispersion Correction ◽  
Density Functional Perturbation Theory ◽  
Calculation Results

We report on the first assignment of the Raman-active vibrational modes of mackinawite using Density Functional Perturbation Theory and direct methods with BLYP + dispersion correction. Based on experimental data and calculation results, the Raman bands were assigned as 236 cm−1 (B1g), 256 cm−1 (Eg), 376 cm−1 (A1g) and 395 cm−1 (Eg).

Thermodynamics of Stable and Metastable Cu-O-H Compounds

2011 ◽  
Vol 172-174 ◽  
pp. 973-978 ◽  
Author(s):  
Pavel A. Korzhavyi ◽  
Inna Soroka ◽  
Mats Boman ◽  
Börje Johansson
Keyword(s):  
Experimental Data ◽  
Perturbation Theory ◽  
Physical Properties ◽  
Density Functional ◽  
Metastable Phase ◽  
Experimental Studies ◽  
Ambient Conditions ◽  
Phonon Spectra ◽  
Density Functional Perturbation Theory ◽  
Good Agreement

We apply density functional perturbation theory together with experimental studies in order to investigate the structure and physical properties of possible stable and metastable copper(I) compounds with oxygen and hydrogen. Copper(I) hydride, CuH, is found to be a metastable phase which decomposes at ambient conditions and exhibiting a semiconducting gap in the electronic spectrum. The calculated structure and phonon spectra are found to be in good agreement with experimental data. The phonon spectra of a novel metastable phase, copper(I) hydroxide, are also determined.

Thermoelectric and piezoelectric properties of the predicted AlxIn1−xN composites based on ab initio calculations

2017 ◽  
Vol 19 (36) ◽  
pp. 24613-24625 ◽  
Author(s):  
Yee Hui Robin Chang ◽  
Tiem Leong Yoon ◽  
Thong Leng Lim ◽  
Moi Hua Tuh ◽  
Eong Sheng Goh
Keyword(s):  
Perturbation Theory ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
First Principles ◽  
Density Functional ◽  
Piezoelectric Properties ◽  
Boltzmann Transport ◽  
Density Functional Perturbation Theory ◽  
Theoretical Investigations ◽  
Piezoelectric Characteristics

Theoretical investigations of the thermoelectric and piezoelectric characteristics in the AlxIn1−xN system have been carried out based on a first principles approach in combination with the semi-classical Boltzmann transport concept and density functional perturbation theory.

Structure–thermodynamics relationship of schoepite from first-principles

2019 ◽  
Vol 21 (46) ◽  
pp. 25569-25576 ◽  
Author(s):  
Philippe F. Weck ◽  
Carlos F. Jové-Colón ◽  
Eunja Kim
Keyword(s):  
Perturbation Theory ◽  
Thermodynamic Properties ◽  
First Principles ◽  
Density Functional ◽  
Density Functional Perturbation Theory ◽  
Relationship Of ◽  
The Relationship

The relationship between the structure and thermodynamic properties of schoepite, an important uranyl phase with formula [(UO2)8O2(OH)12]·12H2O formed upon corrosion of UO2, has been investigated with density functional perturbation theory.

scholarly journals Mechanical properties of zirconium alloys and zirconium hydrides predicted from density functional perturbation theory

2015 ◽  
Vol 44 (43) ◽  
pp. 18769-18779 ◽  
Author(s):  
Philippe F. Weck ◽  
Eunja Kim ◽  
Veena Tikare ◽  
John A. Mitchell
Keyword(s):  
Mechanical Properties ◽  
Perturbation Theory ◽  
Elastic Properties ◽  
Density Functional ◽  
Mechanical Stability ◽  
Zirconium Alloys ◽  
Density Functional Perturbation Theory ◽  
Zirconium Hydrides

The elastic properties and mechanical stability of zirconium alloys and zirconium hydrides have been investigated within the framework of density functional perturbation theory. Results show that the lowest-energy Pn3̄m δ-ZrH1.5 phase is not mechanically stable.

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