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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
2011 - 2011

20 records

1. P. Moll, J. Kanter, R. McDonald, F. Balakirev, P. Blaha, K. Schwarz, Z. Bukowski, N. Zhigadlo, S. Katrych, K. Mattenberger, J. Karpinski, B. Batlogg:
   "Quantum oscillations of the superconductor LaRu₂P₂: Comparable mass enhancement λ ~ 1 in Ru and Fe phosphides";
   Physical Review B, 84 (2011), 224507.
   
   
2. H. Koch, R. Laskowski, P. Blaha, K. Schwarz:
   "Adsorption of gold atoms on the h-BN/Rh(111) nanomesh";
   Physical Review B, 84 (2011), 245410.
   
   
3. X. Rocquefelte, K. Schwarz, P. Blaha:
   "Comment on ``High-Tc Ferroelectricity Emerging from Magnetic Degeneracy in Cupric Oxide´´";
   Physical Review Letters, 107 (2011), 23971.
   
   
4. E. Kabliman, P. Blaha, K. Schwarz, O. Peil, A. Ruban, B. Johansson:
   "Configurational thermodynamics of the Fe-Cr σ phase";
   Physical Review B, 84 (2011), 184206.
   
   
5. N. Christensen, A. Svane, M. Cardona, A. Chantis, R. Laskowski, M. Schilfgaarde van, T. Kotani:
   "Calculations of quasi-particle spectra of semiconductors under pressure";
   Physica Status Solidi B - Basic Solid State Physics, 248 (2011), 1096 - 1101.
   
   
6. J. Liu, B. Luo, R. Laskowski, K. Yao:
   "Noncollinear magnetic ground state of PrFeAsO";
   EPL, 93 (2011), 17003.
   
   
7. C. Spiel, P. Blaha, Y. Suchorski, K. Schwarz, G. Rupprechter:
   "An insight into CeO₂/Pt(111) interface studied using first-principles density functional theory calculations";
   Physical Review B, 84 (2011), 045412.
   
   
8. F. Tran, P. Blaha:
   "Implementation of screened hybrid functionals based on the Yukawa potential within the LAPW basis set";
   Physical Review B, 83 (2011), 235118.
   
   
9. D. Koller, F. Tran, P. Blaha:
   "Merits and limits of the modified Becke-Johnson exchange potential";
   Physical Review B, 83 (2011), 195134.
   
   
10. P. Haas, F. Tran, P. Blaha, K. Schwarz:
    "Construction of an optimal GGA functional for molecules and solids";
    Physical Review B, 83 (2011), 205117.
    
    
11. E. Kabliman, A. Ruban, P. Blaha, K. Schwarz:
    "The atomic site occupancies in the Fe-Cr σ-phase";
    Solid State Phenomena, 170 (2011), 13 - 16.
    
    
12. P. Blaha:
    "Theoretical material science using WIEN2k on the VSC";
    ZIDline, 23 (2011), 6 - 7.
    
    
13. H. Hsu, P. Blaha, M. Cococcioni, R. Wentzcovitch:
    "Spin-State Crossover and Hyperfine Interactions of Ferric Iron in MgSiO₃ Perovskite";
    Physical Review Letters, 106 (2011), 118501.
    
    
14. E. Kabliman, P. Blaha, K. Schwarz, A. Ruban, B. Johansson:
    "Ab initio-based mean-field theory of the site occupation in the Fe-Cr σ-phase";
    Physical Review B, 83 (2011), 092201.
    
    

1. P. Blaha:
   "Mössbauer parameters from DFT-based WIEN2k calculations for extended systems";
   in: "Mössbauer Spectroscopy and Transition Metal Chemistry", issued by: P. Gütlich, E.Bill and A.X. Trautwein; Springer, Berlin, 2011, (invited), ISBN: 978-3-540-88427-9, 85 pages.
   
   More information
   
   

1. C. Spiel, P. Blaha, Y. Suchorski, K. Schwarz, G. Rupprechter:
   "An insight into the CeO₂/Pt(111) interface via first-principles DFT calculations";
   Poster: European Conference on Surface Science 28, Wroclaw, Poland; 08-28-2011 - 09-02-2011; in: "European Conference on Surface Science - ECOSS 28", (2011), 177.
   
   
2. P. Moll, F. Balakirev, R. McDonald, J. Karpinski, Z. Bukowski, P. Blaha, K. Schwarz, B. Batlogg:
   "Fermi Surface of the Pnictide Superconductor LaRu₂P₂ studied by quantum oscillations";
   Talk: APS March Meeting 2011, Dallas, Texas; 03-21-2011 - 03-25-2011; in: "Bulletin of the American Physical Society", Bulletin of the American Physical Society, Volume 56, Number 1 (2011), Q23.00004.
   
   
3. R. Wentzcovitch, H. Hsu, P. Blaha, C. Leighton:
   "Cobalt spin state and hyperfine interaction in ferromagnetic insulating LaCoO₃ thin films";
   Talk: APS March Meeting 2011, Dallas, Texas; 03-21-2011 - 03-25-2011; in: "Bulletin of the American Physical Society", Bulletin of the American Physical Society, Volume 56, Number 1 (2011), W17.00002.
   
   
4. H. Hsu, P. Blaha, M. Cococcioni, R. Wentzcovitch:
   "First-principles study of spin-state crossovers and hyperfine interactions of ferric iron in magnesium silicate perovskite";
   Talk: APS March Meeting 2011, Dallas, Texas; 03-21-2011 - 03-25-2011; in: "Bulletin of the American Physical Society", Bulletin of the American Physical Society, Volume 56, Number 1 (2011), P31.00006.
   
   
5. P. Blaha, I. Mazin, M. Johannes:
   "An empirical method to account for spin-fluctuation suppression of magnetism in Fe pnictides";
   Talk: APS March Meeting 2011, Dallas, Texas; 03-21-2011 - 03-25-2011; in: "Bulletin of the American Physical Society", Bulletin of the American Physical Society, Volume 56, Number 1 (2011), Y26.00010.