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Acta Materialia, ISSN 1359-6454, 2009, Volume 57, Issue 14, pp. 4102 - 4108
Journal Article
Journal of Applied Physics, ISSN 0021-8979, 12/2009, Volume 106, Issue 12, pp. 123527 - 123527-9
The composition of β ″ precipitates in an Al-Mg-Si alloy has been investigated by atom probe tomography, ab initio density functional calculations, and... 
BETA''-PHASE | SYSTEM | magnesium alloys | PHYSICS, APPLIED | CRYSTAL-STRUCTURE | ELECTRON-DIFFRACTION | heat treatment | ALUMINUM-ALLOYS | MICROSCOPY | crystal microstructure | precipitation | PSEUDOPOTENTIALS | ab initio calculations | 1ST-PRINCIPLES | density functional theory | SEQUENCE | crystal structure | aluminium alloys | silicon alloys | LOCAL MAGNIFICATION | electron diffraction
Journal Article
Physical Review B - Condensed Matter and Materials Physics, ISSN 1098-0121, 03/2015, Volume 91, Issue 12
We present an extensive first-principles study of a large set of native defects in MoS2 in order to find out the types and concentrations of the most important... 
LARGE-AREA | POINT-DEFECTS | PHYSICS, CONDENSED MATTER | GRAIN-BOUNDARIES | ENERGY | PHYSICS, APPLIED | DER-WAALS EPITAXY | MATERIALS SCIENCE, MULTIDISCIPLINARY | VAPOR-PHASE GROWTH | AB-INITIO | SINGLE-LAYER MOS2 | 1ST-PRINCIPLES CALCULATIONS | ATOMIC LAYERS
Journal Article
Computational Materials Science, ISSN 0927-0256, 06/2015, Volume 103, pp. 52 - 55
The total density of states for ZrMnVSi, ZrMnVGe and ZrCoFeSi at equilibrium lattice constants. We investigate the electronic structure and magnetic properties... 
Magnetic property | Half metal | Electronic structure | Quaternary Heusler alloy | MATERIALS SCIENCE, MULTIDISCIPLINARY | MAGNETIC-PROPERTIES | 1ST PRINCIPLES | HF | SB | Alloys | Magnetic alloys | Ferromagnetism | Copper alloys | Magnetic properties | Polarization | Mathematical analysis | Heusler alloys | Germanium | Lattice parameters
Journal Article
Journal Article
Journal of Magnetism and Magnetic Materials, ISSN 0304-8853, 04/2018, Volume 451, pp. 761 - 769
The first-principles calculations are implemented to investigate the electronic structures, theoretic hardness and magnetic properties of iron borides and... 
Bonding hardness | Iron borides and nitrides | Magnetism | Electronic structures | PHYSICS, CONDENSED MATTER | CRYSTAL-STRUCTURE | STABILITY | MATERIALS SCIENCE, MULTIDISCIPLINARY | 1ST PRINCIPLES | TRANSITION | CEMENTITE | FLUID | MOSSBAUER | NITRIDES | Mechanical properties | Nitrides | Hardness | Magnetic properties
Journal Article
Physical Review B - Condensed Matter and Materials Physics, ISSN 1098-0121, 12/2009, Volume 80, Issue 23
Journal Article
Physical Review B - Condensed Matter and Materials Physics, ISSN 1098-0121, 06/2008, Volume 77, Issue 23
The adsorption of 12 different metal adatoms on graphene is studied using first-principles density-functional theory with the generalized gradient... 
AUGMENTED-WAVE METHOD | PHYSICS, CONDENSED MATTER | MOLECULAR-DYNAMICS | SUBMONOLAYER POTASSIUM | CARBON NANOTUBE BUNDLES | TOTAL-ENERGY CALCULATIONS | POTASSIUM-ADSORPTION | GRAPHITE SURFACE | 1ST PRINCIPLES | FIELD-EFFECT TRANSISTORS | ELECTRONIC-STRUCTURE
Journal Article
Applied Surface Science, ISSN 0169-4332, 04/2019, Volume 473, pp. 476 - 485
Hydrogen diffusion from metal catalyst surface into subsurface is the key step for the heterogeneous catalysis, hydrogen purification, and hydrogen-induced... 
Diffusion barrier | Hydrogen diffusion | Adsorbate | Pd(1 0 0) surface | Substrate relaxation effect | PALLADIUM | PHYSICS, CONDENSED MATTER | PHYSICS, APPLIED | AB-INITIO | CHEMISTRY, PHYSICAL | TOTAL-ENERGY CALCULATIONS | ADSORPTION | 1ST-PRINCIPLES | DISSOCIATION | MATERIALS SCIENCE, COATINGS & FILMS | Pd surface | ETHYLCYCLOHEXANE
Journal Article
Journal of Magnetism and Magnetic Materials, ISSN 0304-8853, 06/2018, Volume 456, pp. 78 - 86
On the basis of first principles calculations, the electronic structures and magnetic properties of quaternary Heusler alloys RbCaNZ (Z = O, S, and Se) were... 
Electronic properties | Half-metals | Quaternary Heusler alloys | Magnetic properties | PHYSICS, CONDENSED MATTER | POINT-CONTACT | MATERIALS SCIENCE, MULTIDISCIPLINARY | 1ST PRINCIPLES | SPIN POLARIZATION | ALLOYS | FERRIMAGNETISM | FERROMAGNETISM | MAGNETIC-PROPERTIES | ELECTRONIC-STRUCTURE | Thermodynamics | Alloys
Journal Article
Journal of Physics: Condensed Matter, ISSN 0953-8984, 07/2009, Volume 21, Issue 30, pp. 303201 - 303201 (18)
Multiferroics, materials where spontaneous long-range magnetic and dipolar orders coexist, represent an attractive class of compounds, which combine rich and... 
BISMUTH FERRITE | FERROELECTRIC POLARIZATION | PHYSICS, CONDENSED MATTER | PLANE-WAVE METHOD | MAGNETOELECTRIC MULTIFERROICS | 1ST-PRINCIPLES CALCULATIONS | RARE-EARTH | NEUTRON-DIFFRACTION | MAGNETIC-STRUCTURES | THIN-FILM HETEROSTRUCTURES | ELECTRONIC-STRUCTURE
Journal Article