First-principles calculations of vibrational and thermodynamical properties of solids

Parlinski, K.

Artykuł - szczegóły

Tytuł artykułu

First-principles calculations of vibrational and thermodynamical properties of solids

Autorzy

Parlinski K.

Wybrane pełne teksty z tego czasopisma

Identyfikatory

Warianty tytułu

Konferencja

E-MRS 2004 Fall Meeting Warsaw, Poland , 6-10 September,2004

Języki publikacji

Abstrakty

The presented first-principle phonon calculations make use of the standard DFT program, and the direct method. The procedure requires optimization of the structure, calculation of the forces, and construction of the dynamical matrix. This method has already been applied to a large number of crystalline systems to calculate the phonon dispersion curves, phonon density of states, and thermodynamic functions, which were required for a description of phase transitions.

Słowa kluczowe

phonons ab initio calculations direct methods vibrations in crystals

Wydawca

De Gruyter

Czasopismo

Materials Science Poland

Rocznik

2005

Tom

Vol. 23, No. 2

Strony

357--363

Opis fizyczny

Bibliogr. 33 poz.

Twórcy

autor

Parlinski K.

Pedag Univ, Inst Tech, Ul Podchorazych 2, PL-30084 Krakow, Poland

Bibliografia

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[2] KRESSE G., FURHTMÜLLER J., Phys. Rev., B 54, 11 (1996), 169, Comput. Mat. Science, 6 (1996), 15; Software VASP, Vienna (2002); http://cms. mpi. univie. ac. at/vasp/vasp. html.
[3] BLAHA P., SCHWARZ K., MADSEN G.K.H., KVASNICKA D., LUITZ J., WIEN2k, An Augmented Plane Wave Plus Local Orbitals Program for Calculating Crystal Properties, Karlheinz Schwarz, Techn. Universität WIEN, Austria, 2001, ISBN 3-9501031-1-2; http://www. wien2k. at/
[4] ARTACHO E., GALE J., GARCIA A., JUNQUERA J., ORDEJON P., SANCHEZ-PORTAL D., SOLER J.M., Software SIESTA (2001); http://www. uam. es/siesta/.
[5] PARLINSKI K., PHONON software, Cracow (2002); http://wolf. ifj. edu. pl/phonon/.
[6] PARLINSKI K., LI ND Z.Q., KAWAZOE Y., Phys. Rev. Lett., 78 (1997), 4063.
[7] PARLINSKI K., Conference Proceedings 479, Neutrons and Numerical Methods – N2M, M.R. Johnson, G.J. Kearley, H.G. Büttner(Eds.), Am. Inst. Phys. (1999), p. 121.
[8] JOCHYM P.T., PARLINSKI K., STERNIK M., Eur. Phys. J., B 10 (1999), 9.
[9] JOCHYM P.T., PARLINSKI K., Eur. Phys. J., B 15 (2000), 265.
[10] PARLINSKI K., LAZEWSKI J., KAWAZOE Y., J. Phys. Chem. Solids, 61 (1999), 87.
[11] PARLINSKI K., J. Alloys and Compounds, 328 (2001), 97.
[12] PARLINSKI K., KAWAZOE Y., Eur. Phys. J., B 13, 679 (2000).
[13] LODZIANA Z., PARLINSKI K., HAFNER J., Phys. Rev., B 63 (2001), 134106.
[14] PARLINSKI K., KAWAZOE Y., Phys. Rev., B 60, (1999), 15, 511.
[15] RUF T., SERRANO J., CARDONA M., PAVONE P., D’ASTUTO M., SUSKI T., GRZEGORY I., LESZCZYNSKI M., Phys. Rev. Lett., 86 (2001), 906.
[16] LAZEWSKI J., PARLINSKI K., SZUSZKIEWICZ W., HENNION B., Phys. Rev,. B 67 (2003), 134300.
[17] CAMACHO J., PARLINSKI K., CANTARERO A., SYASSEN K., Phys. Rev., B 70 (2004), 033205.
[18] PARLINSKI K., KAWAZOE Y., Europ. Phys. J., B 16 (2000), 49.
[19] PARLINSKI K., KAWAZOE Y., J. Chem. Phys., 114 (2001), 2395.
[20] PARLINSKI K., LAZEWSKI J., JOCHYM P.T., CHUMAKOV A., RÜFFER R., KRESSE G., Europhysics Lett., 56 (2001), 2.
[21] PARLINSKI K., LI Z.Q., KAWAZOE Y., Phys. Rev., B 61 (2000), 272.
[22] LAZEWSKI J., PARLINSKI K., J. Phys. Chem., 328 (2001), 162.
[23] LAZEWSKI J., PARLINSKI K., J. Phys. Condens. Matter, 11 (1999), 9673.
[24] LAZEWSKI J., PARLINSKI K., HENNION B., FOURET R., J. Phys. Condens. Matter, 11 (1999), 9665.
[25] LAZEWSKI J., JOCHYM P.T., PARLINSKI K., J. Chem. Phys., 117 (2002), 2726.
[26] LAZEWSKI J., PARLINSKI K., J. Alloys Compounds, 114 (2001), 6734.
[27] FOURET R., DEROLLEZ P., LAAMYEM A., HENNION B., GONZALEZ J., J. Phys. Condens. Matter 9 (1997), 6579.
[28] DOROLLEZ P., FOURET R., LAAMYEM A., HENNION B., GONZALEZ J., J. Phys. Condens. Matter, 11 (1999), 3987.
[29] LAZEWSKI J., NEUMANN H., PARLINSKI K., LIPPOLD G., STANBERY B.J., Phys. Rev., B 68 (2003),144108.
[30] LAZEWSKI J., JOCHYM P.T., PARLINSKI K., PIEKARZ P., J. Mol. Structure, 596 (2001), 3.
[31] PIEKARZ P., JOCHYM P.T., PARLINSKI K., LAZEWSKI J., J. Chem. Phys., 117 (2002), 3340.
[32] PARLINSKI K., PARLINSKA-WOJTAN M., Phys. Rev. B 66 (2002), 0604307.
[33] LAZEWSKI J., JOCHYM P.T., PIEKARZ P., PARLINSKI K., Phys. Rev., B 70 (2004), 104109.

Typ dokumentu

Bibliografia

Identyfikator YADDA

bwmeta1.element.baztech-article-BPW7-0002-0030