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THEORETICAL AND EXPERIMENTAL STUDIES OF PHASES AND PHASE TRANSITIONS

AB INITIO CALCULATION OF PHONON DISPERSION AND ELASTIC PROPERTIES OF SOLID ARGON AT HIGH PRESSURES

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Pages 329-332 | Received 24 Jul 2002, Published online: 06 Sep 2010

References

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  • Occelli , F. , Krisch , M. , Loubeyre , P. , Sette , F. , Le Toullee , R. , Masciovecchio , C. and RuefT , J.-P. 2001 . Phonon dispersion curves in an argon single crystal at high pressure by inelastic x-ray scattering . Phys. Rev. B , 63 : 224306
  • litaka , T. and Ebisuzaki , T. 2001 . First-principles calculation of elastic properties of solid argon at high pressure . Phys. Rev , 65 : 012103
  • Tse , J. S. , Klug , D. D. , Shpakov , V. and Rodgers , J. R. 2002 . High pressure elastic properties of solid argon from first-principles density functional and quasi-harmonic lattice dynamic calculations . Solid State Commun , 122 : 561
  • Fuchs , M. and Scheffler , M. ( 1999 ). Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory , Comput. Phys. Commun , 119 , 67 ( URL http://www.fhi-berlin.mpg.de/th/fhi98md/fhi98PP/index.html ).
  • The ABINIT code is a common project of the Universite Catholique de Louvain, Coming Incorporated, and other contributors ( URL http://www.abinit.org ).

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