First-Principles Determination of the Soft Mode in Cubic<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><m...

Abstract

A direct approach to calculate the phonon dispersion using an ab initio force constant method is introduced. The phonon dispersion and structural instability of cubic ${\mathrm{ZrO}}_{2}$ are found using a supercell method in the local-density approximation. The force constants are determined from the Hellmann-Feynman forces induced by the displacement of an atom in the $2\ifmmode\times\else\texttimes\fi{}2\ifmmode\times\else\texttimes\fi{}2$ fcc supercell. This size of the supercell gives ``exact'' phonon frequencies at $\ensuremath{\gamma},X,L,W$ Brillouin zone points. The phonon dispersion curves show a pronounced soft mode at the $X$ point, in agreement with the experimentally observed cubic to tetragonal phase transition.

Keywords

PhononBrillouin zoneTetragonal crystal systemSupercellPhysicsCondensed matter physicsDispersion (optics)Materials sciencePhase (matter)Quantum mechanics

Affiliated Institutions

Tohoku University JP

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Publication Info

Year: 1997
Type: article
Volume: 78
Issue: 21
Pages: 4063-4066
Citations: 2708
Access: Closed

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APA Style

                            
                                    K. Parliński, 
                                
                                    Z. Q. Li, 
                                
                                    Yoshiyuki Kawazoe
                                
                            (1997). 
                            First-Principles Determination of the Soft Mode in Cubic<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi>ZrO</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>. 
                            Physical Review Letters
                            , 78
                            (21)
                            , 4063-4066.
                            https://doi.org/10.1103/physrevlett.78.4063

Identifiers

DOI: 10.1103/physrevlett.78.4063