Publications (25)
Local geometry around B atoms in B/Si(111) from polarized x-ray absorption spectroscopy
Saleem Ayaz Khan, Martin VondráÄek, Peter Blaha +4
Quantum oscillations of the superconductor LaRu$_2$P$_2$ : comparable mass enhancement $λ\approx 1$ in Ru and Fe phosphides
Philip J. W. Moll, Jakob Kanter, Ross D. McDonald +9
Nonlocal van der Waals functionals for solids: Choosing an appropriate one
Fabien Tran, Leila Kalantari, Boubacar Traoré +2
Assessment of the GLLB-SC potential for solid-state properties and attempts for improvement
Fabien Tran, Sohaib Ehsan, Peter Blaha
Spin-state crossover and hyperfine interactions of ferric iron in MgSiO$_3$ perovskite
Han Hsu, Peter Blaha, Matteo Cococcioni +1
Density-gradient-free variable in exchange-correlation functionals for detecting inhomogeneities in the electron density
Fabien Tran, Peter Blaha
Hybrid functionals for solids with an optimized Hartree-Fock mixing parameter
David Koller, Peter Blaha, Fabien Tran
Systematic investigation of a family of gradient-dependent functionals for solids
Philipp Haas, Fabien Tran, Peter Blaha +4
Application of screened hybrid functionals to the bulk transition metals Rh, Pd, and Pt
Fabien Tran, David Koller, Peter Blaha
High-pressure cupric oxide: a room-temperature multiferroic
Xavier Rocquefelte, Karlheinz Schwarz, Peter Blaha +2
Nonmagnetic and ferromagnetic fcc cerium studied with one-electron methods
Fabien Tran, Ferenc Karsai, Peter Blaha
Comparison between exact and semilocal exchange potentials: An all-electron study for solids
Fabien Tran, Markus Betzinger, Peter Blaha +1
Three-Dimensional Fermiology by Soft-X-Ray ARPES: Origin of Charge Density Waves in VSe2
Vladimir N. Strocov, Ming Shi, Masaki Kobayashi +7
Orbital-free approximations to the kinetic-energy density in exchange-correlation MGGA functionals: tests on solids
Fabien Tran, Péter Kovács, Leila Kalantari +2
Rungs 1 to 4 of DFT Jacob's ladder: extensive test on the lattice constant, bulk modulus, and cohesive energy of solids
Fabien Tran, Julia Stelzl, Peter Blaha
Simple way to apply nonlocal van der Waals functionals within all-electron methods
Fabien Tran, Julia Stelzl, David Koller +2
CO Induced Adatom Sintering in a Model Catalyst: Pd/Fe3O4
Gareth S. Parkinson, Zbynek Novotny, Giacomo Argentero +5
Limitations of the DFT-1/2 method for covalent semiconductors and transition-metal oxides
Jan Doumont, Fabien Tran, Peter Blaha
Magnetocrystalline anisotropy of FePt: a detailed view
Saleem Ayaz Khan, Peter Blaha, Hubert Ebert +2
Improving the Efficiency of FP-LAPW Calculations
Max Petersen, Frank Wagner, Lars Hufnagel +3
Local environment effects in the magnetic properties and electronic structure of disordered FePt
Saleem Ayaz Khan, Jan Minár, Hubert Ebert +2
Oxide Heterostructures for Efficient Solar Cells
Elias Assmann, Peter Blaha, Robert Laskowski +3
Implementation of screened hybrid functionals based on the Yukawa potential within the LAPW basis set
Fabien Tran, Peter Blaha
Approximations to the exact exchange potential: KLI versus semilocal
Fabien Tran, Peter Blaha, Markus Betzinger +1
Strain-induced topological insulator phase transition in HgSe
Lars Winterfeld, Luis A. Agapito, Jin Li +3