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NATURE COMMUNICATIONS, ISSN 2041-1723, 12/2019, Volume 10, Issue 1, pp. 5488 - 9
Journal Article
Journal of Applied Physics, ISSN 0021-8979, 10/2019, Volume 126, Issue 13
Defects influence the electronic and optical properties of crystals, so their identification is crucial to develop device technology for materials of... 
Exchanging | Optoelectronics | Crystal defects | Parameters | Gallium nitrides | Diamonds | Parameterization | Gallium oxides | Photovoltaic cells | Mathematical analysis | Optical properties | Germanium | Density functional theory | Silicon | Titanium dioxide
Journal Article
Journal of Applied Physics, ISSN 0021-8979, 10/2019, Volume 126, Issue 13, p. 130901
Defects influence the electronic and optical properties of crystals, so their identification is crucial to develop device technology for materials of... 
PHYSICS, APPLIED | LUMINESCENCE | EXACT-EXCHANGE | THERMOCHEMISTRY | CUGAS2 | SPECTRA | ELECTRONIC-STRUCTURE
Journal Article
Nano Letters, ISSN 1530-6984, 01/2007, Volume 7, Issue 1, pp. 34 - 38
Journal Article
physica status solidi (b), ISSN 0370-1972, 04/2019, Volume 256, Issue 4, pp. 1800455 - n/a
Adsorption of small ligands on semiconductor surfaces is a possible route to modify these surfaces so that they can be used in biosensing and optoelectronic... 
density‐functional theory | GaN | surfaces | electronic structure | density-functional theory | PHYSICS, CONDENSED MATTER | TOTAL-ENERGY CALCULATIONS | GAN SURFACES | NITRIDE
Journal Article
physica status solidi (b), ISSN 0370-1972, 04/2019, Volume 256, Issue 4, pp. 1800604 - n/a
Even though intrinsic semiconductor nanowires have already extraordinary optical properties, doping with optically active impurities significantly expands the... 
optical active centers | semiconductor nanowires | ion implantation | zinc oxide | ROOM-TEMPERATURE | PHYSICS, CONDENSED MATTER | DEFECTS | OPTICAL-PROPERTIES | IMPURITY | LUMINESCENCE PROPERTIES | NANOSTRUCTURES | SPECTROSCOPY | FERROMAGNETISM | ZNO | ABSORPTION | Rare earth metals | Zinc oxide | Optoelectronics industry | Optical properties
Journal Article
The Journal of Physical Chemistry C, ISSN 1932-7447, 11/2018, Volume 122, Issue 43, pp. 24838 - 24842
In this work, we investigate the electronic properties of mercaptocarboxylic acids with several carbon chain lengths adsorbed on ZnO(101̅0) surfaces via... 
Journal Article
Physical Review B (Condensed Matter and Materials Physics), ISSN 1098-0121, 12/2013, Volume 88, Issue 22
Vacancy dynamics in oxides are vital for understanding redox reactions and resulting memristive effects or catalytic activity. We present a method to track and... 
Vacancies | Simulation | Condensed matter | Interconnection | Dynamics | Migration | Oxides | Titanium dioxide | Free energy
Journal Article
Journal Article
Nano Letters, ISSN 1530-6984, 08/2014, Volume 14, Issue 8, pp. 4523 - 4528
Successful doping and excellent optical activation of Eu3+ ions in ZnO nanowires were achieved by ion implantation. We identified and assigned the origin of... 
luminescence | nanowires | ion beam doping | zinc oxide | density functional theory | rare earth elements | Nanowires - chemistry | Europium - chemistry | Zinc Oxide - chemistry | Luminescence
Journal Article
Physical Review B - Condensed Matter and Materials Physics, ISSN 1098-0121, 12/2013, Volume 88, Issue 22
Vacancy dynamics in oxides are vital for understanding redox reactions and resulting memristive effects or catalytic activity. We present a method to track and... 
CATALYSIS | PHYSICS, CONDENSED MATTER | MOLECULAR-DYNAMICS | PHYSICS, APPLIED | OXYGEN VACANCY | MATERIALS SCIENCE, MULTIDISCIPLINARY | CHEMISTRY | DIFFUSION | SURFACES | Physics - Materials Science
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 07/2013, Volume 9, Issue 7, pp. 2939 - 2949
Parametrization of the approximative DFT method SCC-DFTB for halogen elements is presented. The new parameter set is intended to describe halogenated organic... 
ORBITAL METHODS | ORGANIC-MOLECULES | SEMIEMPIRICAL METHODS | CORRELATED MOLECULAR CALCULATIONS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | DENSITY-FUNCTIONAL-THEORY | CORRELATION-ENERGY | CHEMISTRY, PHYSICAL | ATOMS | TIGHT-BINDING | SIMULATIONS | GAUSSIAN-BASIS SETS
Journal Article
Physical Review B - Condensed Matter and Materials Physics, ISSN 1098-0121, 12/2015, Volume 92, Issue 21
The results of a comprehensive and systematic ab initio based ground-state search for the structural arrangement of oxygen vacancies in rutile phase TiO2... 
WAVE | PHYSICS, CONDENSED MATTER | PHYSICS, APPLIED | TOTAL-ENERGY CALCULATIONS | MATERIALS SCIENCE, MULTIDISCIPLINARY
Journal Article
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