Publication Cover
Phase Transitions
A Multinational Journal
Volume 61, 1997 - Issue 1-4
53
Views
4
CrossRef citations to date
0
Altmetric
Original Articles

Soft-mode phase transitions from first principles

&
Pages 215-223 | Received 12 Dec 1996, Published online: 19 Aug 2006

References

  • Bruce , A. 1980 . Structural phase transitions . Adv. Phys. , 29 : 111 – 217 .
  • Bukowinski , M. and Wolf , G. 1988 . “ Equation of state and possible critical phase transitions in MgSiO3 perovskite at lower-mantle conditions ” . In Structural and Magnetic Phase Transitions in Minerals , Edited by: Ghose , S. , Coey , J. and Salje , E. 91 – 112 . New York : Springer-Verlag .
  • Francis , G. and Payne , M. 1990 . Finite basis set corrections to total energy pseudopotential calculations . J. Phys.: Condens. Matter , 2 : 4395 – 4404 .
  • Gomes Dacosta , P. , Nielsen , O. and Kunc , K. 1986 . Stress theorem in the determination of static equilibrium by the density functional method . J. Phys. C , 19 : 3163 – 3172 .
  • Hemley , R. , Jackson , M. and Gordon , R. 1987 . Theoretical study of the structure, lattice dynamics, and equations of state of perovskite-type MgSiO3 and CaSiO3 . Phys. Chem. Minerals , 14 : 2 – 12 .
  • Kerker , G. 1980 . Non-singular atomic pseudopotentials for solid-state applications . J. Phys. C , 13 : L189
  • King-Smith , R. and Vanderbilt , D. 1994 . First-principles investigation of ferroelectricity in perovskite compounds . Phys. Rev. B , 49 ( 9 ) : 5828 – 5844 .
  • Lee , M.-H. 1995 . “ Advanced pseudopotentials ” . The University of Cambridge . PhD thesis
  • Lines , M. and Glass , A. 1977 . Principles and Applications of Ferroelectrics and Related Materials , Oxford : Clarendon Press .
  • Maradudin , A. , Montroll , E. , Weiss , G. and Ipatova , I. 1971 . The Theory of Lattice Dynamics in the Harmonic Approximation , second edn. , Vol. 3 , Solid State Physics Supplement .
  • Parrinello , M. and Rahman , A. 1980 . Crystal structure and pair potentials: A molecular-dynamics study . Phys. Rev. Lett , 45 ( 14 ) : 1196 – 1199 .
  • Payne , M. , Teter , M. , Allan , D. , Arias , T. and Joannopoulos , J. 1992 . Iterative minimisation techniques for ah initio total-energy calculations: Molecular dynamics and conjugate gradients . Rev. Mod. Phys , 64 : 1045 – 1097 .
  • Samuelsen , E. , Andersen , E. and Feder , J. , eds. 1971 . Structural Phase Transitions and Soft Modes , Universitetsforlaget .
  • Stixrude , L. and Cohen , R. 1993 . Stability of orthorhombic MgSio3 perovskite in the earth's lower mantle . Nature , 364 : 613 – 616 .
  • Warren , M. and Ackland , G. 1996 . Ab initio studies of structural instabilities in magnesium silicate perovskite . Phys. Chem. Minerals , 23 : 107 – 118 .
  • Wentzcovitch , R. 1991 . Invariant molecular-dynamics approach to structural phase transitions . Phys. Rev. B , 44 ( 5 ) : 2358 – 2359 .
  • Wentzcovitch , R. , Martins , J. and Price , G. 1993 . Ab initio molecular dynamics with variable cell shape: Application to MgSiO3 . Phys. Rev. Lett , 70 ( 25 ) : 3947 – 3950 .
  • Zhong , W. , Vanderbilt , D. and Rabe , R. 1994 . Phase transitions in BaTiO3 from first principles . Phys. Rev. Lett. , 73 ( 13 ) : 1861 – 1864 .

Reprints and Corporate Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

To request a reprint or corporate permissions for this article, please click on the relevant link below:

Academic Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

Obtain permissions instantly via Rightslink by clicking on the button below:

If you are unable to obtain permissions via Rightslink, please complete and submit this Permissions form. For more information, please visit our Permissions help page.