scholarly journals First-principles calculations of the phonon dispersion curves of H on Pt(111)

2005 ◽  
Vol 71 (24) ◽  
Author(s):  
Sampyo Hong ◽  
Talat S. Rahman ◽  
Rolf Heid ◽  
Klaus Peter Bohnen
Keyword(s):  
First Principles ◽  
Phonon Dispersion ◽  
Dispersion Curves ◽  
First Principles Calculations ◽  
Phonon Dispersion Curves

First-Principles Investigations of Structural Stability of LuN

2013 ◽  
Vol 690-693 ◽  
pp. 559-563 ◽  
Author(s):  
Xiao Cui Yang ◽  
En Jie Zhang ◽  
Hong Yuan Ma ◽  
Jun Ping Xiao
Keyword(s):  
Phase Transition ◽  
High Pressure ◽  
Structural Stability ◽  
First Principles ◽  
Phonon Dispersion ◽  
Type Structure ◽  
First Principles Calculations ◽  
Phonon Dispersion Curves ◽  
Elevated Pressures ◽  
Cscl Type

An investigation on structural stability of LuN under high pressure has been conducted using first-principles calculations. At elevated pressures LuN is predicted to undergo a phase transition from NaCl-type structure (B1) into CsCl-type structure (B2). The predicted transition pressure is 220 GPa. The phonon dispersion curves of B1 and B2 at 0 and 220 GPa are presented.

First-principles screening calculation of the surface phonon dispersion curves at the (100) surface of sodium

1990 ◽  
Vol 7 (3) ◽  
pp. 215-218
Author(s):  
A.A. Quong ◽  
R.F. Wallis ◽  
A.A. Maradudin ◽  
J.A. Gaspar ◽  
A.G. Eguiluz ◽  
...  
Keyword(s):  
First Principles ◽  
Phonon Dispersion ◽  
Dispersion Curves ◽  
Phonon Dispersion Curves ◽  
Surface Phonon

First-principles screening calculation of the surface-phonon dispersion curves at the (001) surface of sodium

1991 ◽  
Vol 66 (6) ◽  
pp. 743-746 ◽  
Author(s):  
A. A. Quong ◽  
A. A. Maradudin ◽  
R. F. Wallis ◽  
J. A. Gaspar ◽  
A. G. Eguiluz ◽  
...  
Keyword(s):  
First Principles ◽  
Phonon Dispersion ◽  
Dispersion Curves ◽  
Phonon Dispersion Curves ◽  
Surface Phonon
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