scholarly journals Density Functional Perturbation Theory to Predict Piezoelectric Properties

2018 ◽  
Author(s):  
Kaoru Nakamura ◽  
Sadao Higuchi ◽  
Toshiharu Ohnuma
Keyword(s):  
Perturbation Theory ◽  
Density Functional ◽  
Piezoelectric Properties ◽  
Density Functional Perturbation Theory

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.

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.

Phonon dispersion and zero-point renormalization of LiNbO3from density-functional perturbation theory

2015 ◽  
Vol 27 (38) ◽  
pp. 385402 ◽  
Author(s):  
Michael Friedrich ◽  
Arthur Riefer ◽  
Simone Sanna ◽  
W G Schmidt ◽  
Arno Schindlmayr
Keyword(s):  
Perturbation Theory ◽  
Density Functional ◽  
Phonon Dispersion ◽  
Zero Point ◽  
Density Functional Perturbation Theory
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