The phonon spectra of LiH and LiD from density-functional perturbation theory

1996 ◽  
Vol 98 (3) ◽  
pp. 203-207 ◽  
Author(s):  
Guido Roma ◽  
Carlo M. Bertoni ◽  
Stefano Baroni
Keyword(s):  
Perturbation Theory ◽  
Density Functional ◽  
Phonon Spectra ◽  
Density Functional Perturbation Theory

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.

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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