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Per Söderlind, Alexander Landa, Aurélien Perron, Emily E. Moore and Christine Wu
Thermodynamics of plutonium monocarbide is studied from first-principles theory that includes relativistic electronic structure and anharmonic lattice vibrations. Density-functional theory (DFT) is expanded to include orbital-orbital coupling in addition...
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Alexander Landa, Per Söderlind, Emily E. Moore and Aurelien Perron
YCo5 permanent magnet exhibits high uniaxial magnetocrystalline anisotropy energy and has a high Curie temperature. These are good properties for a permanent magnet, but YCo5 has a low energy product, which is notably insufficient for a permanent magnet....
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Per Söderlind, Aurélien Perron, Emily E. Moore, Alexander Landa and Tae Wook Heo
Density-functional theory (DFT) is employed to investigate the thermodynamic and ground-state properties of bulk uranium tri-iodide, UI3. The theory is fully relativistic and electron correlations, beyond the DFT and generalized gradient approximation, a...
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Muhammad Aurangzaib, Kenneth J. Moore, Andrew W. Lenssen, Sotirios V. Archontoulis, Emily A. Heaton and Shuizhang Fei
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