SFB ViCoM: F4107 Blaha (70123)

Peter Blaha
TU Wien (Technische Universität Wien)
Institut für Materialchemie, 165

VSC project / type: 70296 / funded

VSC-2 / status: 2012-03-26 - 2019-03-31 / finished
VSC-3 / status: 2015-04-17 - 2020-04-19 / active
VSC-4 / status: 2019-09-30 - 2020-09-29 / active

Publications:

  • M. Bagheri, P. Blaha:
    DFT calculations of energy dependent XPS valence band spectra
    Journal of Electron Spectroscopy and Related Phenomena, 230 (2019), 1 - 9.

  • J. Zdenek, F. Kraushofer, M. Bichler, J. Balajka, J. Hulva, J. Pavelec, I. Sokolovic, M. Müllner, M. Setvin, M. Schmid, U. Diebold, P. Blaha, G. Parkinson:
    "Partially Dissociated Water Dimers at the Water?Hematite Interface"
    ACS Energy Letters, 4 (2019), 390 - 396.

  • F. Kraushofer, Z. Jakub, M. Bichler, J. Hulva, P. Drmota, M. Weinold, M. Schmid, M. Setvin, U. Diebold, P. Blaha, G. Parkinson:
    Atomic-Scale Structure of the Hematite ?-Fe2O3(1102) "R-Cut" Surface
    The Journal of Physical Chemistry C, 122 (2018), 1657 - 1669.

  • F. Tran, S. Ehsan, P. Blaha:
    Assessment of the GLLB-SC potential for solid-state properties and attempts for improvement
    Physical Review Materials, 2 (2018), 023802.

  • S. Ehsan, A. Tröster, F. Tran, P. Blaha:
    DFT study of the electronic properties and the cubic to tetragonal phase transition in RbCaF3
    Physical Review Materials, 2 (2018), 093610.

  • F. Tran, P. Kovacs, L. Kalantari, G.K.H. Madsen, P. Blaha:
    Orbital-free approximations to the kinetic-energy density in exchange-correlation MGGA functionals: Tests on solids"
    Journal of Chemical Physics, 149 (2018), 144105.

  • F. Karsai, M. Humer, E. Flage-Larsen, P. Blaha, G. Kresse:
    Effects of electron-phonon coupling on absorption spectrum: K edge of hexagonal boron nitride
    Physical Review B, 98 (2018), 235205.

  • R. Laskowski, K. Khoo, F. Haarmann, P. Blaha:
    Computational Study of Ga NMR Shielding in Metallic Gallides
    The Journal of Physical Chemistry C, 121 (2017), 753 - 760.

  • G. de Wijs, R. Laskowski, P. Blaha, R. Havenith, G. Kresse, M. Marsman:
    NMR shieldings from density functional perturbation theory: GIPAW versus all-electron calculations
    Journal of Chemical Physics, 146 (2017), 064115.

  • A. Tröster, S. Ehsan, K. Belbase, P. Blaha, J. Kreisel, W. Schranz:
    Finite-strain Landau theory applied to the high-pressure phase transition of lead titanate
    Physical Review B, 95 (2017), 064111.

  • F. Tran, P. Blaha:
    Importance of the Kinetic Energy Density for Band Gap Calculations in Solids with Density Functional Theory
    Journal of Physical Chemistry A, 121 (2017), 3318 - 3325.

  • T. Das, X. Rocquefelte, R. Laskowski, L. Lajaunie, S. Jobic, P. Blaha, K. Schwarz:
    Investigation of the Optical and Excitonic Properties of the Visible Light-Driven Photocatalytic BiVO4 Material
    Chemistry of Materials, 29 (2017), 3380 - 3386.

  • F. Karsai, F. Tran, P. Blaha:
    On the importance of local orbitals using second energy derivatives for d and f electrons
    Computer Physics Communications, 220 (2017), 230 - 238.

  • Lejaeghere Kurt, Bihlmayer Gustav, Bjorkman Torbjorn, Blaha Peter, Blugel Stefan, Blum Volker, Caliste Damien, Castelli Ivano E, Clark Stewart J, Dal Corso Andrea, de Gironcoli Stefano, Deutsch Thierry, Dewhurst John Kay, Di Marco Igor, Draxl Claudia, Dul
    Reproducibility in density functional theory calculations of solids.
    Science (New York, N.Y.) 351, aad3000 (2016)

  • Tran Fabien, Blaha Peter, Betzinger Markus, Bluegel Stefan
    Approximations to the exact exchange potential: KLI versus semilocal
    PHYSICAL REVIEW B 94, 165149 (2016)

  • Tran Fabien, Stelzl Julia, Blaha Peter
    Rungs 1 to 4 of DFT Jacob's ladder: Extensive test on the lattice constant, bulk modulus, and cohesive energy of solids
    JOURNAL OF CHEMICAL PHYSICS 144, 204120 (2016)

  • Assmann E., Wissgott P., Kunes J., Toschi A., Blaha P., Held K.
    woptic: Optical conductivity with Wannier functions and adaptive k-mesh refinement
    COMPUTER PHYSICS COMMUNICATIONS 202, 1 (2016)

  • R. Bliem, J. van der Hoeven, J. Hulva, J. Pavelec, O. Gamba Vasquez, P. de Jongh, M. Schmid, P. Blaha, U. Diebold, G. Parkinson:
    Dual role of CO in the stability of subnano Pt clusters at the Fe3O4(001) surface
    PNAS, 113 (2016), 8921 - 8926.

  • Tran Fabien, Blaha Peter, Schwarz Karlheinz
    How Close Are the Slater and Becke-Roussel Potentials in Solids?
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION 11, 4717 (2015)

  • Tiwald Paul, Karsai Ferenc, Laskowski Robert, Graefe Stefanie, Blaha Peter, Burgdoerfer Joachim, Wirtz Ludger
    Ab initio perspective on the Mollwo-Ivey relation for F centers in alkali halides
    PHYSICAL REVIEW B 92, 144107 (2015)

  • Laskowski Robert, Blaha Peter
    NMR Shielding in Metals Using the Augmented Plane Wave Method
    JOURNAL OF PHYSICAL CHEMISTRY C 119, 19390 (2015)

  • Tran Fabien, Blaha Peter, Betzinger Markus, Bluegel Stefan
    Comparison between exact and semilocal exchange potentials: An all-electron study for solids
    PHYSICAL REVIEW B 91, 165121 (2015)

  • Laskowski Robert, Blaha Peter
    Understanding of S-33 NMR Shielding in Inorganic Sulfides and Sulfates
    JOURNAL OF PHYSICAL CHEMISTRY C 119, 731 (2015)

  • Seibel C., Nuber A., Bentmann H., Mulazzi M., Blaha P., Sangiovanni G., Reinert F.
    Quantized electronic fine structure with large anisotropy in ferromagnetic Fe films
    PHYSICAL REVIEW B 90, 035136 (2014)

  • Fabien Tran, Karsai Ferenc, Blaha Peter
    Nonmagnetic and ferromagnetic fcc cerium studied with one-electron methods
    PHYSICAL REVIEW B 89, 155106 (2014)

  • Karsai Ferenc, Tiwald Paul, Laskowski Robert, Tran Fabien, Koller David, Graefe Stefanie, Burgdoerfer Joachim, Wirtz Ludger, Blaha Peter
    F center in lithium fluoride revisited: Comparison of solid-state physics and quantum-chemistry approaches
    PHYSICAL REVIEW B 89, 125429 (2014)

  • Laskowski Robert, Blaha Peter
    Calculating NMR chemical shifts using the augmented plane-wave method
    PHYSICAL REVIEW B 89, 014402 (2014)

  • Laskowski Robert, Blaha Peter, Tran Fabien
    Assessment of DFT functionals with NMR chemical shifts
    PHYSICAL REVIEW B 87, 195130 (2013)

  • Botana Antia S., Pardo Victor, Baldomir Daniel, Blaha Peter
    Conducting states caused by a surface electric dipole in CrN(001) very thin films
    PHYSICAL REVIEW B 87, 075114 (2013)

  • Assmann Elias, Blaha Peter, Laskowski Robert, Held Karsten, Okamoto Satoshi, Sangiovanni Giorgio
    Oxide Heterostructures for Efficient Solar Cells
    PHYSICAL REVIEW LETTERS 110, 078701 (2013)

  • Laskowski Robert, Blaha Peter
    Calculations of NMR chemical shifts with APW-based methods
    PHYSICAL REVIEW B 85, 035132 (2012)



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