Electronic structure and magnetism of NpTA1 (T = Co, Ni, Rh, Ir and Pt) and NpNiGa from first-principles calculations

Divis M

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Electronic structure and magnetism of NpTA1 (T = Co, Ni, Rh, Ir and Pt) and NpNiGa from first-principles calculations

机译：从第一性原理计算得出NpTA1（T = Co，Ni，Rh，Ir和Pt）和NpNiGa的电子结构和磁性

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First-principles calculations based on density-functional theory were performed for the first time on NpTAl (T = Co, Ni, Rh, Ir and Pt) and NpNiGa. The electronic density of states and equilibrium volume were studied using relativistic full-potential APW plus local-orbitals calculations. The magnetocrystalline anisotropy energy was estimated from total-energy calculations and the a-axis was predicted to be the easy axis of magnetization with the exception of T = Rh. Finally, we employed the LSDA + U method to mimic the orbital polarization and to obtain the correct total magnetic moments in experimental equilibrium. (C) 2007 Elsevier B.V. All rights reserved.

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《Physica, B. Condensed Matter》 |2008年第1期|共4页
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Divis M;
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neptunium intermetallics; magnetic properties; band-structure calculations; GENERALIZED GRADIENT APPROXIMATION;

机译：inter金属间化合物;磁性能;能带结构计算;广义梯度近似;

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1. Electronic structure and magnetism of NpTA1 (T = Co, Ni, Rh, Ir and Pt) and NpNiGa from first-principles calculations [J] . Divis M Physica, B. Condensed Matter . 2008,第1期

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Electronic structure and magnetism of NpTA1 (T = Co, Ni, Rh, Ir and Pt) and NpNiGa from first-principles calculations

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