None Available2014-01-01OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information)
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Physics of Superconductivity and MagnetismGas Sensing Nanomaterials and SensorsX-ray Diffraction in Crystallography
None Available2014-01-01OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information)
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
X-ray Diffraction in CrystallographyMagnetic and transport properties of perovskites and related materials
None Available2014-01-01OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information)
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Nuclear materials and radiation effectsMicrowave Dielectric Ceramics SynthesisInorganic Chemistry and Materials
None Available2014-01-01OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information)
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Inorganic Fluorides and Related CompoundsCrystal Structures and PropertiesX-ray Diffraction in Crystallography
None Available2014-01-01OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information)
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
X-ray Diffraction in Crystallography
None Available2014-01-01OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information)
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Microwave Dielectric Ceramics SynthesisFerroelectric and Piezoelectric MaterialsNuclear materials and radiation effects
None Available2014-01-01OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information)
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Chemical and Physical Properties of MaterialsX-ray Diffraction in Crystallography
Adrien Hérvy、Laurent Gallais、Daniel Mouricaud 等 8 位作者2014-01-01HAL (Le Centre pour la Communication Scientifique Directe)
International audience
Diamond and Carbon-based Materials ResearchOptical Coatings and GratingsLaser Material Processing Techniques
None Available2014-01-01OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information)
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Extraction and Separation ProcessesAdvancements in Battery MaterialsGraphite, nuclear technology, radiation studies
None Available2014-01-01OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information)
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Solid-state spectroscopy and crystallographyCrystal Structures and PropertiesX-ray Diffraction in Crystallography
None Available2014-01-01OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information)
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Nuclear materials and radiation effects
Li, N.、Pengfei Zhao、Igartua, M. E. 等 8 位作者2014-01-01HAL (Le Centre pour la Communication Scientifique Directe)
International audience
Nanocluster Synthesis and ApplicationsGold and Silver Nanoparticles Synthesis and ApplicationsNanomaterials for catalytic reactions
None Available2014-01-01OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information)
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Inorganic Fluorides and Related CompoundsTransition Metal Oxide NanomaterialsCatalysis and Oxidation Reactions
None Available2014-01-01OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information)
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Catalysis and Oxidation ReactionsMachine Learning in Materials ScienceCatalytic Processes in Materials Science
None Available2014-01-01OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information)
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Nuclear materials and radiation effectsMagnetic and transport properties of perovskites and related materials
None Available2014-01-01OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information)
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
X-ray Diffraction in CrystallographyMetallurgical Processes and Thermodynamics
Maciej Haras、Valeria Lacatena、S. Monfray 等 6 位作者2014-01-01HAL (Le Centre pour la Communication Scientifique Directe)
Thermoelectric conversion requires materials with low thermal conductivity k high electrical conductivity s and thermopower P. Performance of thermoelectric material is evaluated by the zT=P^2sT/k figure-of-merit. Bi2Te3 or Sb2Te3 are usually used near room temperature but they are harmful, expensive and incompatible…
Silicon and Solar Cell TechnologiesThermal properties of materials
None Available2014-01-01OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information)
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Nuclear materials and radiation effectsMicrowave Dielectric Ceramics Synthesis
None Available2014-01-01OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information)
K6Sn2Se7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are twelve inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six Se2- atoms to form distorted KSe6 pentagonal pyramids that share corners with five KSe6 pentagonal pyramids, corners with two SnSe4 tetrah…
Inorganic Chemistry and MaterialsSolid-state spectroscopy and crystallographyCrystal Structures and Properties
L. Ratke、A. Roósz、a A. Rónaföldi 等 6 位作者2014-01-01HAL (Le Centre pour la Communication Scientifique Directe)
International audience
Solidification and crystal growth phenomenaSilicon and Solar Cell TechnologiesAluminum Alloy Microstructure Properties