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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
2008 - 2008

14 records

1. A. Nuber, M. Higashiguchi, F. Forster, P. Blaha, K. Shimada, F. Reinert:
   "Influence of reconstruction on the surface state of Au(110)";
   Physical Review B, 78 (2008), 195412.
   
   
2. P. Novak, I. Chaplygin, G. Seifert, S. Gemming, R. Laskowski:
   "Ab-initio calculation of exchange interactions in YMnO₃";
   Computational Materials Science, 44 (2008), 79 - 81.
   
   
3. F. Tran, J. Kunes, P. Novak, P. Blaha, L. Marks, K. Schwarz:
   "Force calculation for orbital-dependent potentials with FP-(L)APW + lo basis sets";
   Computer Physics Communications, 179 (2008), 784 - 790.
   
   
4. M. Fischer, T. Malcherek, U. Bismayer, P. Blaha, K. Schwarz:
   "Structure and stability of Cd₂Nb₂O₇ and Cd₂Ta₂O₇ explored by ab initio calculations";
   Physical Review B, 78 (2008), 014108.
   
   
5. R. Laskowski, P. Blaha, K. Schwarz:
   "Bonding of hexagonal BN to transition metal surfaces: An ab initio density-functional theory study";
   Physical Review B, 78 (2008), 045409.
   
   
6. S. Ryu, S. Das, T. Butz, W. Schmitz, C. Spiel, P. Blaha, K. Schwarz:
   "Nuclear quadrupole interaction at ⁴⁴Sc in the anatase and rutile modifications of TiO₂ : Time-differential perturbed-angular-correlation measurements and ab initio calculations";
   Physical Review B, 77 (2008), 094124.
   
   
7. J.M. Perez-Mato, P. Blaha, K. Schwarz, M. Aroyo, D. Orobengoa, I. Etxebarria, A. Garcia:
   "Multiple instabilities in Bi₄Ti₃O₁₂: A ferroelectric beyond the soft-mode paradigm";
   Physical Review B, 77 (2008), 184104.
   
   
8. J. Krempasky, V.N. Strocov, L. Patthey, P. Willmott, R. Herger, M. Falub, P. Blaha, M. Hoesch, V. Petrov, M. Richter, O. Heckmann, K. Hricovini:
   "Effects of three-dimensional band structure in angle- and spin-resolved photoemission from half-metallic La_2/3Sr_1/3MnO₃";
   Physical Review B, 77 (2008), 165120.
   
   
9. H. Dill, J. Lobo-Checa, R. Laskowski, P. Blaha, S. Berner, J. Osterwalder, T. Greber:
   "Surface Trapping of Atoms and Molecules with Dipole Rings";
   Science, 319 (2008), 1824.
   
   
10. F. Tran, J. Schweifer, P. Blaha, K. Schwarz, P. Novak:
    "PBE+U calculations of the Jahn-Teller effect in PrO₂";
    Physical Review B, 77 (2008), 85123.
    
    
11. K. Ong, P. Blaha, P. Wu:
    "Origin of the light green color and electronic ground state of LaCrO₃";
    Physical Review B, 77 (2008), 073102.
    
    
12. J. Lobo-Checa, T. Okuda, M. Hengsberger, L. Patthey, T. Greber, P. Blaha, J. Osterwalder:
    "Hidden surface states on pristine and H-passivated Ni(111): Angle-resolved photoemission and density-functional calculations";
    Physical Review B, 77 (2008), 075415.
    
    
13. R. Laskowski, P. Blaha:
    "Unraveling the structure of the h-BN/Rh(111) nanomesh with ab initio calculations";
    Journal of Physics: Condensed Matter, 20 (2008), 064207.
    
    

1. P. Blaha:
   "Unraveling the structure of h-BN / TM(111) nanomeshes with ab initio calculations";
   Keynote Lecture: 1st International Symposium on Advanced Microscopy and Theoretical Calculations, Nagoya, Japan (invited); 06-29-2008 - 06-30-2008; in: "Proceedings of the 1st International Symposium on Advanced Microscopy and Theoretical Calculations", AMTC Letters, 1 (2008), ISSN: 1882-9465; 144 - 145.