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Materials Data on CaCu3(SnO3)4 (SG:204) by Materials Project

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

Materials Data on La4MnO8 (SG:65) by Materials Project

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

Materials Data on KMn4(PO4)3 (SG:58) by Materials Project

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

Materials Data on MnVP2(O4F)2 (SG:2) by Materials Project

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

Materials Data on Na2Li3FeO4 (SG:58) by Materials Project

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

Materials Data on CaTiAs2O7 (SG:14) by Materials Project

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

Materials Data on CaCuO2 (SG:2) by Materials Project

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

Materials Data on Li4Ti2Mn4Cr3O18 (SG:55) by Materials Project

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

Materials Data on Ni3(PO4)4 (SG:4) by Materials Project

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

Materials Data on CaCr(PO3)4 (SG:15) by Materials Project

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

Materials Data on V2O3F (SG:14) by Materials Project

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

Materials Data on Bi2O3 (SG:1) by Materials Project

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

Materials Data on Mg2Ta2FeO8 (SG:15) by Materials Project

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

Materials Data on Mg3Fe2O5 (SG:12) by Materials Project

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

Integrated measurement platform for thermal conductivity measurements in thin-film crystalline silicon and silicon-germanium

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

Materials Data on CaVNiP2O9 (SG:62) by Materials Project

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

Materials Data on K6Sn2Se7 by Materials Project

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