Scientific programme:

This nineth WIEN workshop deals with density functional (DFT) calculations using the (full-potential) Augmented Plane Wave plus Local Orbitals (APW+lo) method as embodied in the WIEN2k code (or related topics).

The workshop covers three aspects:

• Introduction to DFT, APW+lo, and WIEN2k
• Applications using WIEN2k code (and related methods)
• Lectures on and exercises with WIEN2k

• 16.00 to 19.00 Registration
• after 18.00 Get together (light buffet and drink reception, which will take place near the registration desk)

• 8.00 Registration
• 9.00 K.Schwarz (TU Wien):
  Density functional theory (DFT) and the concepts of the augmented-plane-wave plus local orbitals (APW+lo) method
• 10.00 P.Blaha (TU Wien):
  An overview of the WIEN2k package
• 11.00 Coffee break
• 11.30 Exercise I (getting started, struct file, init)

• 13.00 Lunch (Mensa)

• 14.00 P.Blaha (TU Wien):
  WIEN2k: input and output files (density, DOS, band structure)
• 15.30 Exercise II (run first examples)

• 16.00 Coffee break

• 9.00 P.Blaha + J.Luitz (TU Wien), Claudia Ambrosch-Draxl (Graz):
  Results and properties: supercells, spin-orbit, LDA+U, forces, x-ray spectra
• 11.00 Coffee break
• 11.30 Exercise III (run first examples)

• 13.00 Lunch (Mensa)

• 14.00 Claudia Ambrosch-Draxl (Univ.Graz):
  The calculation of optical properties
• 14.30 P.Blaha(TU Wien):
  Installation of WIEN2k (procedure and computer requirements)
• 15.00 Exercise IV (run and analyze test cases)
• 16.00 Coffee break

• 9.00 David A. Pankhurst, D. Nguyen Manh, D.G.Pettifor (Oxford, UK):
  Phase stability of transition metal disilicides
• 9.30 Torsten Andersen (Uppsala, Sweden):
  Nonlinear bulk- and surface (magneto-) optics using WIEN2k
• 10.00 Bernd Olejnik, K.Schwarz, P.Blaha (TU Viena, Austria):
  Non-linear optics
• 10.30 Coffee break

• 11.00 Krzysztof Parlinski (Cracow, Poland):
  Phonon calculations by direct methods
• 11.40 Peter Blaha (TU Vienna, Austria):
  Phonons with WIEN2k
• 12.00 J.Manu Perez-Mato, P.Blaha, M.Aroyo, K.Schwarz, K.Parlinski (Bilbao, Spain):
  The mechanism of ferroelectricity in Aurivillius materials
• 12.30 Lunch (Mensa)

• 14.00 General discussion on WIEN2k (P.Blaha, K.Schwarz, G.K.H.Madsen, D.Kvasnicka, J.Luitz)
  (questions, problems, suggestions, etc)
• 14.20 Micro POSTER presentation
  Maximum is 2 minutes (3 transparencies) per poster
• 15.30 Coffee break
• 16.00 POSTER session
• 18.00 departure for "Heuriger" (Viennese wine tavern)

• 9.00 D.Torumba, Stefaan Cottenier, M.Rots (Leuven, Begium):
  Hyperfine fields of lanthanides and actinides in Fe
Orbitally dependent potentials in the WIEN code
• 9.30 Cécile Hébert, J.Luitz, P.Schattschneider, (TU Vienna, Austria):
  Simulation of ionization edge structure
• 10.00 Georg Madsen (Aarhus, Denmark):
  Transport properties and thermoelectrics
• 10.30 Coffee break

• 11.00 Robert Laskowski, P.Blaha, K.Schwarz, (TU Viena, Austria):
  Non-collinear magnetism
• 11.40 Andrew Smith (Monash Univ. Victoria, Australia):
  Fermi surface calculations compared with photoemission results for Cu₃Au
• 12.00 Claudia Ambrosch-Draxl (Univ.Graz):
  Excitonic effects in semiconductors
• 12.30 K.Schwarz (TU Wien):
  Closing remarks

Posters

• Pio Bättig, C. Daul, N. Hill (Fribourg, Switzerland):
  Prediction of magnetic properties of BiFe_0.5Cr_0.5O₃
• Florian Clerc, M.Bovet, C.Koitzsch, L.Despont, D.Naumovic, H.Berger, P.Aebi (Neuchatel, Switzerland):
  1-T TaS₂ and 1-T-TaSe₂: Quasi-two-dimensional materials with CDW instability
• Rosangela de Paiva, J.L.A.Alves, R.A.Nogueira, L.M.R.Scolfaro, J.R.Leite (Belo-Horizonte, Brazil):
  Diluted magnetic Ga_1-xMn_xN alloys: A first principles study
• Leonardo Di Giustino, V.Bellini, F.Manghi (Modena, Italy):
  First principles study of the electronic properties of ultrathin Fe layers on NiO
• Idoia G. Gurtubay, A.G.Eguiluz, O.D.Restrepo, Wei Ku, J.M.Pitarke, B.C.Larson, J.Z.Tischler, P.Zschack (Bilbao, Spain):
  Ab initio calculations of electron-hole excitations in 3d transition metals
• Alaa S. Hamid, S.Tanigawa, T.Arima (Cairo, Egypt):
  Spin dependence of the perovskite manganite compound La_1-xSr_xMnO₃ from 2D-ACAR
• Kerstin Hummer, P.Puschnig, C.Ambrosch-Draxl (Graz, Austria):
  Electronic properties of oligo-acenes
• Kevin Jorissen (Antwerpen, Belgium):
  Ab initio calculations of ELNES in channeling conditions
• Vicki Keast (Sydney, Australia):
  Experimental and theoretical ELNES from InGaN quantum wells
• Markus Lauer, R.Valenti (Saarbrücken), H.C.Kandpal, R.Seshadri:
  First principles electronic structure of spinel LiCr₂O₄: A possible half-metal?
• Dung Ly, I. Morrison (Manchester, UK):
  First principles calculations of the structural and electronic properties of V₂H
• Anja-Verena Mudring, John Corbett (Ames Lab, Iowa State Univ. USA):
  Unexpected properties on Zintl phases
• Hedi Romdhani, R. Bennaceur (Tunis, Tunesia):
  Band structure and density of states of a semiconductor by wien code
• Angela Rosin, C.Röhr (Freiburg, Germany):
  Alkaline metal stannides and plumbides -- Electronic structure of phases at the border of the Zintl concept
• Mohammed Sahnoun, C. Daul (Fribourg, Switzerland):
  Elastic-properties calculations using FP-LAPW method for B1-structure type of Tantalum carbide
• Hamdolloh Salehi, S.M.Hosseini, N.Shahtamaasebi (Iran):
  Calculation of electronic structure of paraelectric BaTiO₃
• Klaus-Dieter Schotte, C.-T. Liang (FU Berlin, Germany):
  Jahn-Teller Effect with the WIEN code
• Jürgen Spitaler, C.Ambrosch-Draxl, E.Sherman (Graz, Austria):
  Electronic properties and phonons of the vanadium ladder compounds NaV₂O₅, CaV₂O₅, and MgV₂O₅
• Pawel Starowicz, O.Gallus, Th.Pillo, Y.Baer (Neuchatel, Switzerland):
  Size effect in photoemission of one-dimensional metals
• Gerd Steinle-Neumann, R.E,Cohen, L.Stixrude (Bayreuth, Germany):
  Magnetism in dense hexagonal iron ?
• R.K. Thapa, N.Kar (Mizoram Univ, India):
  Photoemission calculations by using Muffin-Tin Potential Formalism
• Tasunori Tochio, (Kyoto, Japan) Y.Ito, E.Y.Sherman, C.Ambrosch-Draxl, A.M.Vlaicu, S.Fukushima, S.Yoshikado, T.Shoji:
  K-alpha X-ray emission spectra of Cr compounds
• Doru Torumba, S.Cottenier, M.Rots (Leuven, Begium):
  An ab initio study of the temperature dependence of electric-field gradients in metals: working plan and first tests
• Veerle Vanhoof, S.Cottenier, M.Cakmak, M.Rots (Leuven, Begium):
  The initial stages of formation of Co-clusters in bulk Ag
• Marc Willinger, D.S. Su, N. Pinna, R. Schlögl (FHI, Berlin, Germany):
  Ab-initio band-structure calculations on a new polymorph of V₂O₅
• Shrif Yehia, S. Aly, M. Mahgoobi (Cairo, Egypt):
  A statistical mechanics based model for uniaxial ferromagnetic systems

©2001 by P. Blaha and K. Schwarz