| Defect energy levels in density functional calculations: Alignment and band gap problem A Alkauskas, P Broqvist, A Pasquarello Physical review letters 101 (4), 046405, 2008 | 343 | 2008 |
| Defect levels through hybrid density functionals: Insights and applications A Alkauskas, P Broqvist, A Pasquarello physica status solidi (b) 248 (4), 775-789, 2011 | 318 | 2011 |
| Band offsets at semiconductor-oxide interfaces from hybrid density-functional calculations A Alkauskas, P Broqvist, F Devynck, A Pasquarello Physical review letters 101 (10), 106802, 2008 | 268 | 2008 |
| Oxygen vacancy in monoclinic HfO2: A consistent interpretation of trap assisted conduction, direct electron injection, and optical absorption experiments P Broqvist, A Pasquarello Applied physics letters 89 (26), 2006 | 250 | 2006 |
| A DFT study on CO oxidation over Co3O4 P Broqvist, I Panas, H Persson Journal of Catalysis 210 (1), 198-206, 2002 | 209 | 2002 |
| Defect levels of dangling bonds in silicon and germanium through hybrid functionals P Broqvist, A Alkauskas, A Pasquarello Physical Review B 78 (7), 075203, 2008 | 181 | 2008 |
| Migration of oxygen vacancy in HfO2 and across the HfO2∕ SiO2 interface: A first-principles investigation N Capron, P Broqvist, A Pasquarello Applied Physics Letters 91 (19), 2007 | 168 | 2007 |
| Bismuth iodide perovskite materials for solar cell applications: electronic structure, optical transitions, and directional charge transport M Pazoki, MB Johansson, H Zhu, P Broqvist, T Edvinsson, G Boschloo, ... The Journal of Physical Chemistry C 120 (51), 29039-29046, 2016 | 150 | 2016 |
| Alignment of defect levels and band edges through hybrid functionals: Effect of screening in the exchange term HP Komsa, P Broqvist, A Pasquarello Physical Review B 81 (20), 205118, 2010 | 145 | 2010 |
| NO x storage on BaO (100) surface from first principles: a two channel scenario P Broqvist, I Panas, E Fridell, H Persson The Journal of Physical Chemistry B 106 (1), 137-145, 2002 | 138 | 2002 |
| NOx storage on BaO: theory and experiment P Broqvist, H Grönbeck, E Fridell, I Panas Catalysis Today 96 (1-2), 71-78, 2004 | 130 | 2004 |
| Hybrid-functional calculations with plane-wave basis sets: Effect of singularity correction on total energies, energy eigenvalues, and defect energy levels P Broqvist, A Alkauskas, A Pasquarello Physical Review B 80 (8), 085114, 2009 | 129 | 2009 |
| Charge transition levels of carbon-, oxygen-, and hydrogen-related defects at the SiC/SiO 2 interface through hybrid functionals F Devynck, A Alkauskas, P Broqvist, A Pasquarello Physical Review B 84 (23), 235320, 2011 | 111 | 2011 |
| Surface properties of alkaline earth metal oxides P Broqvist, H Grönbeck, I Panas Surface science 554 (2-3), 262-271, 2004 | 108 | 2004 |
| Characterization of NOx Species Adsorbed on BaO: Experiment and Theory P Broqvist, H Grönbeck, E Fridell, I Panas The Journal of Physical Chemistry B 108 (11), 3523-3530, 2004 | 96 | 2004 |
| Structural and electronic properties of an abrupt 4 H− SiC (0001)∕ SiO 2 interface model: Classical molecular dynamics simulations and density functional calculations F Devynck, F Giustino, P Broqvist, A Pasquarello Physical Review B 76 (7), 075351, 2007 | 86 | 2007 |
| Promoting and poisoning effects of Na and Cl coadsorption on CO oxidation over MgO-supported Au nanoparticles P Broqvist, LM Molina, H Grönbeck, B Hammer Journal of Catalysis 227 (1), 217-226, 2004 | 79 | 2004 |
| Band offsets at the Ge/GeO2 interface through hybrid density functionals P Broqvist, JF Binder, A Pasquarello Applied Physics Letters 94 (14), 2009 | 77 | 2009 |
| Initial steps in PEO decomposition on a Li metal electrode A Mirsakiyeva, M Ebadi, CM Araujo, D Brandell, P Broqvist, J Kullgren The Journal of Physical Chemistry C 123 (37), 22851-22857, 2019 | 75 | 2019 |
| Band alignments and defect levels in Si–HfO2 gate stacks: Oxygen vacancy and Fermi-level pinning P Broqvist, A Alkauskas, A Pasquarello Applied Physics Letters 92 (13), 2008 | 72 | 2008 |
Audrius AlkauskasCenter for Physical Sciences and Technology (FTMC), Vilnius, Lithuania在 ftmc.lt 的电子邮件经过验证
