SFB ViCoM: F4107 Blaha (70123)
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)
[<- Back to: Publications overview] - 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: