:
This presentation is the property of its rightful owner.
Sponsored Links
1 / 25

Γαλάτουλας Φοίβος Υπεύθυνος:Λ.Τσέτσερης PowerPoint PPT Presentation


  • 137 Views
  • Uploaded on
  • Presentation posted in: General

Υπολογιστική Φυσική Συμπυκνωμένης Ύλης : Υπολογισμοί DFT Η μέθοδος LMTO. Γαλάτουλας Φοίβος Υπεύθυνος:Λ.Τσέτσερης. Σχολή Εφαρμοσμένων Μαθηματικών και Φυσικών Επιστημών Ε.Μ.Π. Σεμινάριο Φυσικής 2011-2012. Περιεχόμενα. H μέθοδος LMTO Εφαρμογές

Download Presentation

Γαλάτουλας Φοίβος Υπεύθυνος:Λ.Τσέτσερης

An Image/Link below is provided (as is) to download presentation

Download Policy: Content on the Website is provided to you AS IS for your information and personal use and may not be sold / licensed / shared on other websites without getting consent from its author.While downloading, if for some reason you are not able to download a presentation, the publisher may have deleted the file from their server.


- - - - - - - - - - - - - - - - - - - - - - - - - - E N D - - - - - - - - - - - - - - - - - - - - - - - - - -

Presentation Transcript


4204966

:

DFT

LMTO

:.

..

2011-2012


4204966

  • H LMTO


4204966

(DFT)

Kohn-Sham:

Ab initio


4204966

loch

  • ;

Wigner seitz

u(k)

.Schrodinger


4204966

;

()

-

;

;

-


Muffin tin

Muffin-tin

.

Bessel

Coulomb


4204966

;


4204966

LMTO

  • Secular equation

, bessel

- k


4204966

LMTO :

  • (-)


Lmto asa

-LMTO-ASA

30.000 fortran

dft

Max Planck Institut Stuttgart

1 1987

. http://www.cryst.ehu.es/

Version 47 was last updated August 2000.


4204966


4204966

Fd-3m

=14

1s2 2s2 2p6 3s2 3p2

2s 2p. , .

(FCC)

DFT


4204966

Energy(eV)

Lattice parameter(Angstroms)

5.43


4204966

Brillouin

;


4204966


4204966

-


4204966

IV

-

(c, a)

a, i c,

, ,

, -Sn, 11.7 GPa


4204966

c/a

cd

, -Sn. eV

,


4204966

-Sn.

c/a ,

. eV , 0.2 eV. -Sn, c/a = 2.


4204966


Y mgsio3 d

Y MgSiO3 D

MgSiO3 CaIrO3.


4204966


4204966

  • Electronic Structure: Basic Theory and Practical Methods, by Richard M. Martin, Cambridge, Cambridge University Press, 2004,

  • Atomic and electronic structure of solids / Efthimios Kaxiras.Cambridge University Press, 2004,

  • The TB-LMTO-ASA program. R. Tank, O. Jepsen, A. Burkhardt, and O. K. Andersen.

    , ,

    From APW to LAPW to (L)APW+lo Karlheinz Schwarz Vienna University of Technology

    High-pressure phases of group-IV, IIIV, and IIVI compounds A. Mujica Angel Rubio (Published 7 July 2003)

    Theoretical and experimental evidence for a post-perovskite phase of MgSiO3 in Earths D 00 layer Artem R. Oganov1 & Shigeaki Ono2

    Phase transition in MgSiO3 perovskite in the earths lower mantle Taku Tsuchiya *, Jun Tsuchiya, Koichiro Umemoto, Renata M. Wentzcovitch

    First-principles theory of iron up to earth-core pressures: Structural, vibrational,and elastic properties Per Soderlind and John A. Moriarty


  • Login