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Physical Review Letters, ISSN 0031-9007, 2006, Volume 96, Issue 22, p. 226802
Doping of nanocrystals is an important and very difficult task. "Self-purification" mechanisms are often claimed to make this task even more difficult, as the... 
PHYSICS, MULTIDISCIPLINARY | GAAS | MAGNETIC SEMICONDUCTOR | ELECTRONIC-STRUCTURE | DEPENDENCE
Journal Article
Physical Review Letters, ISSN 0031-9007, 03/2019, Volume 122, Issue 10, p. 106403
Ordinary doping by electrons (holes) generally means that the Fermi level shifts towards the conduction band (valence band) and that the conductivity of free... 
TRANSITION | STATE | TOTAL-ENERGY CALCULATIONS | METALS | PHYSICS, MULTIDISCIPLINARY | EFFICIENCY | Lithium-ion batteries | Conduction bands | Inverse problems | Rare earth elements | Doping | Conductivity | Cobalt oxides | Insulators | Valence band | Rare earth compounds | Electrons
Journal Article
Computational Materials Science, ISSN 0927-0256, 02/2019, Volume 158, pp. 382 - 388
On the left side there is a scheme of intermediate band (IB) materials, showing the different possible gaps. While on the left there is a funnel with the... 
Solar cells | High-throughput screening | Materials screening | Intermediate band | DFT calculations | DATABASE | AFLOWLIB.ORG | MATERIALS SCIENCE, MULTIDISCIPLINARY | EFFICIENCY
Journal Article
ACS APPLIED MATERIALS & INTERFACES, ISSN 1944-8244, 07/2019, Volume 11, Issue 28, pp. 24823 - 24824
Journal Article
Journal of Alloys and Compounds, ISSN 0925-8388, 11/2016, Volume 684, pp. 544 - 548
We have performed first principles calculations, based on the Density Functional Theory (DFT), to study the relative stability of Lanthanum, Aluminum and... 
LaAlO3 | Vacancies | Two dimensional electron gas | Surface | LaAlO | MATERIALS SCIENCE, MULTIDISCIPLINARY | METALLURGY & METALLURGICAL ENGINEERING | CHEMISTRY, PHYSICAL
Journal Article
Chemistry of Materials, ISSN 0897-4756, 2019, Volume 31, Issue 7, pp. 2497 - 2506
Distinct shortcomings of individual halide perovskites for solar applications, such as restricted range of band gaps, propensity of ABX(3) to decompose into AX... 
ORIGIN | FORMAMIDINIUM | STABILIZATION | MATERIALS SCIENCE, MULTIDISCIPLINARY | MIXED CATIONS | TIN | CHEMISTRY, PHYSICAL | EFFICIENCY | MATERIALS SCIENCE
Journal Article
Scientific Reports, ISSN 2045-2322, 07/2016, Volume 6, Issue 1, p. 28871
Defects in semiconductors can exhibit multiple charge states, which can be used for charge storage applications. Here we consider such charge storage in a... 
BATTERY | ORDER | ENERGY | RUTILE | CRYSTAL-STRUCTURE | TI4O7 | MULTIDISCIPLINARY SCIENCES | STATE | MECHANISMS
Journal Article
The Journal of Physical Chemistry C, ISSN 1932-7447, 06/2016, Volume 120, Issue 22, pp. 11918 - 11925
Electronic charges can play a significant role in interaction between water and oxide surfaces, but not much is known about it. In this work, the interaction... 
H2O ADSORPTION | DEFECTS | ENERGY | 1ST-PRINCIPLES | MATERIALS SCIENCE, MULTIDISCIPLINARY | INTERFACES | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | HEMATITE 0001 SURFACES | TERMINATION | SPACE GAUSSIAN PSEUDOPOTENTIALS
Journal Article
Physical Review B - Condensed Matter and Materials Physics, ISSN 1098-0121, 09/2005, Volume 72, Issue 11
Using ab initio band structure calculations and symmetry arguments, we show that the magnetic property of Ga1-xGdxN is drastically different from TM-doped GaN.... 
PHYSICS, CONDENSED MATTER | PHYSICS, APPLIED | MAGNETIC SEMICONDUCTORS | DONOR | MATERIALS SCIENCE, MULTIDISCIPLINARY | MOLECULAR-BEAM EPITAXY
Journal Article
Physical Review B - Condensed Matter and Materials Physics, ISSN 1098-0121, 01/2009, Volume 79, Issue 3
Using ab initio methods, we propose a simple and effective way to substitutionally dope graphene sheets with boron. The method consists of selectively exposing... 
PHYSICS, CONDENSED MATTER | ab initio calculations | hydrogen compounds | carbon | PLANE | electronic structure | doping | MEMBRANES | GRAPHITE | DENSITY-FUNCTIONAL THEORY | boron
Journal Article
Journal of Applied Physics, ISSN 0021-8979, 2014, Volume 115, Issue 3, p. 33710
The two-dimensional electron gas (2DEG) observed at the surface of oxide thin films and at the interface between two oxides has been widely discussed, but the... 
PHYSICS, APPLIED | AB-INITIO | GAS | INTERFACES | OXIDES | GENERALIZED GRADIENT APPROXIMATION | ELECTRONIC-STRUCTURE | Thin films | Vacancies | Strontium titanates | Heat of formation | Titanium dioxide | Free energy | Electron gas
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 12/2018, Volume 140, Issue 49, pp. 17141 - 17152
Water–mineral interfaces are important for several environmental, industrial, biological, and geological processes. Gypsum, CaSO4·2H2O, is a widespread mineral... 
CALCIUM-SULFATE | PSEUDOPOTENTIALS | FILMS | SOLID-SURFACES | VAPOR ADSORPTION | MINERAL DUST | INTERFACES | POLARIZATION | CHEMISTRY, MULTIDISCIPLINARY | MICA | WATER
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 10/2013, Volume 15, Issue 38, pp. 15863 - 15868
Cobalt-doped ZnO nanocrystals were studied through ab initio methods based on the Density Functional Theory. Both quantum confinement and surface effects were... 
MAGNETISM | CHEMISTRY, PHYSICAL | MODEL | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL
Journal Article
JOURNAL OF PHYSICAL CHEMISTRY LETTERS, ISSN 1948-7185, 12/2019, Volume 10, Issue 24, pp. 7684 - 7689
The diffusion of lithium ions decoupled from a solid polymer electrolyte matrix is the key for high-energy electrochemical devices with the safety needed for... 
TRANSPORT | CONDUCTIVITY | PERFORMANCE | MATERIALS SCIENCE, MULTIDISCIPLINARY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | RELAXATION | NANOSCIENCE & NANOTECHNOLOGY | SOLID POLYMER ELECTROLYTE
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 2017, Volume 19, Issue 46, pp. 31410 - 31417
Haematite (alpha-Fe2O3) is a potential candidate for photo-electrochemical water splitting. It is abundant and its electronic properties fit those needed for... 
OXIDATION | H2O ADSORPTION | FILMS | AB-INITIO | ALPHA-FE2O3 | ALGORITHM | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | INTERFACES | CHEMISTRY, PHYSICAL | ELECTRODE | DENSITY-FUNCTIONAL THEORY | SPACE GAUSSIAN PSEUDOPOTENTIALS | Hematite | Water splitting | Vacancies | Mathematical analysis | Iron oxides | Photosynthesis | Defects
Journal Article
Applied Physics Letters, ISSN 0003-6951, 04/2009, Volume 94, Issue 16, pp. 162503 - 162503-3
Journal Article
Journal of Physics Condensed Matter, ISSN 0953-8984, 01/2018, Volume 30, Issue 8, p. 85701
IrGa3 is an intermetallic compound which is expected to be a metal, but a study on the electronic properties of this material to confirm its metallic character... 
IrGa | intermetallic compounds | Seebeck effect | transport properties | electronic structure | RUIN3 | FEGA3 | AUGMENTED-WAVE METHOD | PHYSICS, CONDENSED MATTER | IrGa3 | THERMAL-CONDUCTIVITY | SEMICONDUCTING INTERMETALLIC COMPOUNDS | TRANSITION | FESI | RUGA3
Journal Article
The Journal of Physical Chemistry C, ISSN 1932-7447, 11/2010, Volume 114, Issue 43, pp. 18293 - 18297
ZnO nanocrystals are studied using theoretical calculations based on the density functional theory. The two main effects related to the reduced size of the... 
C: Nanops and Nanostructures | WIRES | MATERIALS SCIENCE, MULTIDISCIPLINARY | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | DOTS | NANOSTRUCTURES | NANORODS | CDSE NANOCRYSTALS | SENSORS
Journal Article
Reports on Progress in Physics, ISSN 0034-4885, 04/2011, Volume 74, Issue 4, p. 046501
One of the most challenging issues in materials physics is to predict the properties of defects in matter. Such defects play an important role in... 
HIGH-PERFORMANCE | PHOTOLUMINESCENCE | SPIN | PHYSICS, MULTIDISCIPLINARY | SILICON NANOWIRES | NANOCRYSTALS | OPTICAL-PROPERTIES | FERROMAGNETISM | ADAPTIVE-COORDINATE | QUANTUM CONFINEMENT | ELECTRONIC-STRUCTURE CALCULATIONS
Journal Article
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