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Publication list for members of
E165 - Institute of Materials Chemistry
E165-03 Theoretical Chemistry
as authors or essentially involved persons
Printed Original Contributions
2010 - 2010

15 records

1. N. Christensen, A. Svane, R. Laskowski, B. Palanivel, P. Modak, A. Chantis, M. Schilfgaarde van, T. Kotani:
   "Electronic properties of 3R-CuAlO₂ under pressure: Three theoretical approaches";
   Physical Review B, 81 (2010), 045203.
   
   
2. Y. Kim, M. Marsman, G. Kresse, F. Tran, P. Blaha:
   "Towards efficient band structure and effective mass calculations for III-V direct band-gap semiconductors";
   Physical Review B, 82 (2010), 205212.
   
   
3. K. Schwarz, P. Blaha, S. Trickey:
   "Electronic structure of solids with WIEN2k";
   Molecular Physics (invited), 108 (2010), 3147 - 3166.
   
   
4. R. Laskowski, P. Blaha:
   "Understanding the L_2,3 x-ray absorption spectra of early 3d transition elements";
   Physical Review B, 82 (2010), 205105.
   
   
5. F. Müller, S. Hüfner, H. Sachdev, R. Laskowski, P. Blaha, K. Schwarz:
   "Epitaxial growth of hexagonal boron nitride on Ag(111)";
   Physical Review B, 82 (2010), 113406.
   
   
6. H. Hsu, P. Blaha, R. Wentzcovitch, C. Leighton:
   "Cobalt spin states and hyperfine interactions in LaCoO₃ investigated by LDA+U calculations";
   Physical Review B, 82 (2010), 100406 (R).
   
   
7. E. Kabliman, P. Blaha, K. Schwarz:
   "Ab initio study of stabilization of the misfit layer compound (PbS)_1.14TaS₂";
   Physical Review B, 82 (2010), 125308.
   
   
8. N. Narayanan, D. Mikhailova, A. Senyshyn, D. Trots, R. Laskowski, P. Blaha, K. Schwarz, H. Fuess, H. Ehrenberg:
   "Temperature and composition dependence of crystal structures and magnetic and electronic properties of the double perovskites La_2-xSr_xCoIrO₆ (x=0-2)";
   Physical Review B, 82 (2010), 024403.
   
   
9. P. Blaha:
   "Calculations of Mössbauer parameters in solids by DFT bandstructure calculations";
   Journal of Physics: Conference Series (invited), 217 (2010), 012009.
   
   
10. H. Hsu, K. Umemoto, P. Blaha, R. Wentzcovitch:
    "Spin states and hyperfine interactions of iron in (Mg,Fe)SiO₃ perovskite under pressure";
    Earth and Planetary Science Letters, 294 (2010), 19 - 26.
    
    
11. P. Haas, F. Tran, P. Blaha, S Pedroza, J.R. da Silva, M. Odashima, K. Capelle:
    "Systematic investigation of a family of gradient-dependent functionals for solids";
    Physical Review B, 81 (2010), 125136.
    
    
12. R. Laskowski, P. Blaha:
    "Ab initio study of h-BN nanomeshes on Ru(001), Rh(111), and Pt(111)";
    Physical Review B, 81 (2010), 075418.
    
    
13. X. Rocquefelte, M. Whangbo, A. Villesuzanne, S. Jobic, F. Tran, K. Schwarz, P. Blaha:
    "Short-range magnetic order and temperature-dependent properties of cupric oxide";
    Journal of Physics: Condensed Matter, 22 (2010), 045502.
    
    
14. P. Blaha, H. Hofstätter, O. Koch, R. Laskowski, K. Schwarz:
    "Iterative diagonalization in augmented plane wave based methods in electronic structure calculations";
    Journal of Computational Physics, 229 (2010), 453 - 460.
    
    

1. W. Hetaba, M. Stöger-Pollach, P. Schattschneider, F. Tran, P. Blaha:
   "EELS of NiO: an ELNES study using the modified Becke-Johnson potential";
   Poster: 7. Workshop on EELS & EFTEM, Zürich, Schweiz; 10-27-2010 - 10-29-2010; in: "Electron Microscopy ETH Zürich (EMEZ)", (2010), 40.