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Journal of Physics: Condensed Matter, ISSN 0953-8984, 06/2010, Volume 22, Issue 25, pp. 253202 - 253202
Journal Article
Journal of Catalysis, ISSN 0021-9517, 01/2016, Volume 333, pp. 217 - 226
Journal Article
Physical Review B - Condensed Matter and Materials Physics, ISSN 1098-0121, 07/2012, Volume 86, Issue 4
Various schemes for correcting the finite-size supercell errors in the case of charged defect calculations are analyzed and their performance for a series of... 
PHYSICS, CONDENSED MATTER | TEMPERATURE | METALS | SEMICONDUCTORS | SILICON | INITIO | SYSTEMS | TOTAL-ENERGY CALCULATIONS | WAVE BASIS-SET | DEPENDENCE | Extrapolation | Charging | Thunderstorms | Condensed matter | Mathematical analysis | Charge | Charge distribution | Defects
Journal Article
Journal of Materials Chemistry C, ISSN 2050-7526, 4/2016, Volume 4, Issue 16, pp. 3592 - 3598
Borophene (a two-dimensional boron sheet) is a new type of two-dimensional material, which was recently grown successfully on single crystal Ag substrates. In... 
LOCALIZATION | TRANSPORT | PHYSICS, APPLIED | MATERIALS SCIENCE, MULTIDISCIPLINARY | GRAPHENE | CRYSTALS | TOTAL-ENERGY CALCULATIONS | 2-DIMENSIONAL BORON | PHOSPHORENE | TRANSPARENT | ROADMAP | LATTICE THERMAL-CONDUCTIVITY | Band structure of solids | Anisotropy | Mathematical analysis | Optical properties | Electronics | Thermodynamic properties | Two dimensional | Bonding
Journal Article
Chemical Physics Letters, ISSN 0009-2614, 03/2014, Volume 595-596, pp. 35 - 42
First-principles calculations within density functional theory have been carried out to investigate the adsorption of various gas molecules including CO, CO ,... 
DENSITY | WAVE | ALGORITHM | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | TOTAL-ENERGY CALCULATIONS | GENERALIZED GRADIENT APPROXIMATION | Physics - Mesoscale and Nanoscale Physics
Journal Article
Physical Review B - Condensed Matter and Materials Physics, ISSN 1098-0121, 2006, Volume 73, Issue 20
We present a reciprocal space analytical method to cut off the long range interactions in supercell calculations for systems that are infinite and periodic in... 
PHYSICS, CONDENSED MATTER | MOLECULAR-DYNAMICS | DIELECTRIC-CONSTANT | AB-INITIO CALCULATIONS | LONG-RANGE INTERACTIONS | OPTICAL-ABSORPTION | TOTAL-ENERGY CALCULATIONS | QUASI-PARTICLE | ABSORPTION-SPECTRA | PERIODIC BOUNDARY-CONDITIONS | EWALD SUMMATION | Physics - Other Condensed Matter
Journal Article
Applied Surface Science, ISSN 0169-4332, 12/2015, Volume 357, pp. 1753 - 1757
Journal Article
Physical Review B - Condensed Matter and Materials Physics, ISSN 1098-0121, 08/2008, Volume 78, Issue 7
We have investigated the electronic structure of graphene under different planar strain distributions using the first-principles pseudopotential plane-wave... 
AUGMENTED-WAVE METHOD | PHYSICS, CONDENSED MATTER | CONSTANTS | ELASTIC PROPERTIES | GAS | TOTAL-ENERGY CALCULATIONS | GRAPHITE | CRYSTAL | BASIS-SET
Journal Article
Computational Materials Science, ISSN 0927-0256, 02/2018, Volume 143, pp. 431 - 438
Journal Article
Scientific Reports, ISSN 2045-2322, 06/2015, Volume 5, Issue 1, pp. 11374 - 11374
The formation of a Schottky barrier at the metal-semiconductor interface is widely utilised in semiconductor devices. With the emerging of novel Schottky... 
AUGMENTED-WAVE METHOD | NANOPARTICLES | ELECTRON-EMISSION MICROSCOPY | MULTIDISCIPLINARY SCIENCES | NIOBIUM SURFACE SEGREGATION | INTERFACES | TOTAL-ENERGY CALCULATIONS | CHARGE SEPARATION | BASIS-SET | DOPED TITANIUM-DIOXIDE | INITIO MOLECULAR-DYNAMICS | Titanium | Harvesting | Nanoteknik | Nano Technology
Journal Article
Physical Review B - Condensed Matter and Materials Physics, ISSN 0163-1829, 12/2001, Volume 64, Issue 23, pp. 2351111 - 2351119
The performance of basis sets made of numerical atomic orbitals is explored in density-functional calculations of solids and molecules. With the aim of... 
PHYSICS, CONDENSED MATTER | MOLECULAR-DYNAMICS | DENSITY-FUNCTIONAL CALCULATIONS | AB-INITIO CALCULATIONS | TOTAL-ENERGY CALCULATIONS | FAST MULTIPOLE METHOD | BASIS-SETS | TIGHT-BINDING | ELECTRONIC-STRUCTURE CALCULATIONS | PLANE-WAVE CALCULATIONS | GAUSSIAN-ORBITALS
Journal Article