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Physical Review B - Condensed Matter and Materials Physics, ISSN 1098-0121, 11/2005, Volume 72, Issue 18
The energies of point defects in graphite have been calculated from first principles. The various interplane interstitial configurations are found to have a... 
ELECTRONIC-PROPERTIES | PSEUDOPOTENTIALS | PHYSICS, CONDENSED MATTER | AB-INITIO | GROWTH | CRYSTALS | VACANCY | DIFFUSION | IMPURITIES | PLANE-WAVE | CARBON NANOTUBES | SHEAR | DENSITY FUNCTIONAL METHOD | EV RANGE | INTERSTITIALS | CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY | ATOMS | VACANCIES | GRAPHITE | LAYERS
Journal Article
PHYSICAL REVIEW B, ISSN 1098-0121, 09/2008, Volume 78, Issue 9
We report density functional calculations of the electronic structure and Fermi surface of the BaFe2As2 and LiFeAs phases including doping via the... 
PHYSICS, CONDENSED MATTER | SUPERCONDUCTIVITY | BARIUM COMPOUNDS | LITHIUM ARSENIDES | DENSITY FUNCTIONAL METHOD | ARSENIDES | PHASE DIAGRAMS | IRON ARSENIDES | MATERIALS SCIENCE | DOPED MATERIALS | ELECTRONIC STRUCTURE | SUPERCONDUCTORS | FERMI LEVEL
Journal Article
Journal of Physical Chemistry Letters, ISSN 1948-7185, 04/2015, Volume 6, Issue 8, pp. 1461 - 1466
Native point defects play an important role in carrier transport properties of CH3NH3PbI3. However, the nature of many important defects remains controversial... 
density functional calculation | self-interaction error | spin-orbit coupling | PbI | hybrid functional | defects
Journal Article
International Journal of Quantum Chemistry, ISSN 0020-7608, 07/2018, Volume 118, Issue 13, pp. e25573 - n/a
Journal Article
Physical Review B - Condensed Matter and Materials Physics, ISSN 1098-0121, 12/2008, Volume 78, Issue 24
The local-density and generalized gradient approximations (LDA and GGA) to density functional theory (DFT) exhibit incomplete error cancellation when energy... 
AUGMENTED-WAVE METHOD | PHYSICS, CONDENSED MATTER | least squares approximations | THERMODYNAMIC PROPERTIES | ENERGY | ENERGETICS | surface reconstruction | enthalpy | NITRIDE | chemical potential | NIO | GAN | catalysts | density functional theory | heat of formation | insulating materials | semiconductor materials | total energy | ELECTRONIC-STRUCTURE | GALLIUM
Journal Article
Computer Physics Communications, ISSN 0010-4655, 12/2012, Volume 183, Issue 12, pp. 2519 - 2527
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 10/2018, Volume 149, Issue 13, p. 134103
The recent use of a new ensemble in density functional theory (DFT) to produce direct corrections to the Kohn-Sham transitions yields the elusive double... 
ADIABATIC CONNECTION | FRACTIONALLY OCCUPIED STATES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | ENERGIES | EXCHANGE | EXCITED-STATES | Time dependence | Density functional theory | Dimers | Mathematical analysis
Journal Article
Accounts of Chemical Research, ISSN 0001-4842, 11/2014, Volume 47, Issue 11, pp. 3233 - 3241
CONSPECTUS: Very rarely do researchers use metal oxides in their pure and fully stoichiometric form. In most of the countless applications of these compounds,... 
TIO2 PHOTOCATALYSIS | SURFACE SCIENCE | FILMS | RUTILE | MGO | PERSPECTIVE | ANATASE TIO2 | OXYGEN VACANCIES | WO3 | ZNO | CHEMISTRY, MULTIDISCIPLINARY | Usage | Electron paramagnetic resonance spectroscopy | Optical properties | Density functionals | Metallic oxides | Research | Semiconductor doping | Magnetic properties | Metal oxides | Spectroscopy | Computation | Photocatalysis | Oxides | Materials selection | Titanium dioxide | Defects
Journal Article
Physical Review B - Condensed Matter and Materials Physics, ISSN 1098-0121, 06/2009, Volume 79, Issue 22
Journal Article
Applied Physics Letters, ISSN 0003-6951, 04/2009, Volume 94, Issue 15, pp. 152506 - 152506-3
Using the full-potential linearized augmented plane wave method, we study the magnetism and electronic structures of C-doped ZnS (zinc-blende structure).... 
THIN-FILMS | PHYSICS, APPLIED | SEMICONDUCTORS | magnetic moments | APW calculations | exchange interactions (electron) | II-VI semiconductors | GAN | carbon | density functional theory | electronic structure | zinc compounds | ferromagnetic materials | magnetic semiconductors
Journal Article
Applied Physics Letters, ISSN 0003-6951, 11/2012, Volume 101, Issue 20, p. 201902
Journal Article
Applied Surface Science, ISSN 0169-4332, 02/2017, Volume 394, pp. 625 - 629
Journal Article
Journal of Applied Physics, ISSN 0021-8979, 05/2015, Volume 117, Issue 17
Tl6SI4 is a promising room-temperature semiconductor radiation detection material. Here, we report density functional calculations of native defects and... 
Point defects | Mathematical analysis | Identification methods | Dielectric properties | Coordination compounds | Electron transport | Heat of formation | Density | Free energy
Journal Article