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Applied Physics Letters, ISSN 0003-6951, 2006, Volume 89, Issue 26, p. 262904
The authors calculate energy levels associated with the oxygen vacancy in monoclinic HfO2 using a hybrid density functional which accurately reproduces the... 
DEFECTS | ORIGIN | PHYSICS, APPLIED | INSTABILITIES
Journal Article
physica status solidi (b), ISSN 0370-1972, 04/2011, Volume 248, Issue 4, pp. 775 - 789
Journal Article
Physical Review Letters, ISSN 0031-9007, 07/2008, Volume 101, Issue 4, p. 046405
For materials of varying band gap, we compare energy levels of atomically localized defects calculated within a semilocal and a hybrid density-functional... 
PHYSICS, MULTIDISCIPLINARY | IMPURITIES | EXCHANGE | SILICON | PREDICTION | Physics - Materials Science
Journal Article
Physical Review Letters, ISSN 0031-9007, 09/2008, Volume 101, Issue 10, p. 106802
Band offsets at semiconductor-oxide interfaces are determined through a scheme based on hybrid density functionals, which incorporate a fraction alpha of... 
STATES | FILMS | PHOTOEMISSION-SPECTROSCOPY | HETEROJUNCTIONS | PHYSICS, MULTIDISCIPLINARY | SILICON | EXACT EXCHANGE | DEVICES | INITIO MOLECULAR-DYNAMICS | ELECTRONIC-STRUCTURE | SIO2 | Physics - Materials Science
Journal Article
Applied Physics Letters, ISSN 0003-6951, 2007, Volume 91, Issue 19
Journal Article
Physical Review B - Condensed Matter and Materials Physics, ISSN 1098-0121, 05/2010, Volume 81, Issue 20
We investigate how various treatments of exact exchange affect defect charge transition levels and band edges in hybrid functional schemes for a variety of... 
DENSITY | PHYSICS, CONDENSED MATTER | PHYSICS, APPLIED | MATERIALS SCIENCE, MULTIDISCIPLINARY | LIQUID | ATOMS | GENERALIZED-GRADIENT APPROXIMATION | COMPUTATION | GAPS | GAUSSIAN-2 | SIO2
Journal Article
Physical Review B - Condensed Matter and Materials Physics, ISSN 1098-0121, 08/2008, Volume 78, Issue 7
Defect levels of dangling bonds in silicon and germanium are determined within their respective band gaps through the use of hybrid density functionals. To... 
PHYSICS, CONDENSED MATTER | MOLECULAR-DYNAMICS | ENERGY | PHYSICS, APPLIED | MATERIALS SCIENCE, MULTIDISCIPLINARY | EXCHANGE | CENTERS
Journal Article
Journal of Physical Chemistry C, ISSN 1932-7447, 01/2019, Volume 123, Issue 3, pp. 1742 - 1750
Several studies have reported a dramatically increased oxygen storage capacity (OSC) for small ceria nanoparticles (similar to 5 nm). Both experiments and... 
OXIDE | MATERIALS SCIENCE, MULTIDISCIPLINARY | REDOX ACTIVITY | CHEMISTRY | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | TOTAL-ENERGY CALCULATIONS | FUNCTIONALS | INITIO MOLECULAR-DYNAMICS | Naturvetenskap | Natural Sciences | Theoretical Chemistry | Kemi | Teoretisk kemi | Chemical Sciences
Journal Article
Journal Article
Applied Physics Letters, ISSN 0003-6951, 2008, Volume 92, Issue 13
Journal Article
Physical Review B - Condensed Matter and Materials Physics, ISSN 1098-0121, 12/2011, Volume 84, Issue 23
Journal Article
The Journal of Physical Chemistry Letters, ISSN 1948-7185, 02/2013, Volume 4, Issue 4, pp. 604 - 608
Journal Article
20.