First-Principles Study of Structural, Electronic, Magnetic, Optical, and Magneto-Optical Properties of NpN | Zendy

S. Suzuki | Zendy; Mingfang Li | Zendy; Toshihiro Ariizumi | Zendy

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First-Principles Study of Structural, Electronic, Magnetic, Optical, and Magneto-Optical Properties of NpN

Author(s) -

S. Suzuki,

Mingfang Li,

Toshihiro Ariizumi

Publication year - 2008

Publication title -

journal of the physical society of japan

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.76

H-Index - 139

eISSN - 1347-4073

pISSN - 0031-9015

DOI - 10.1143/jpsj.77.074703

Subject(s) - condensed matter physics , spin–orbit interaction , physics , electronic structure , spin polarization , polarization (electrochemistry) , coupling (piping) , relativistic quantum chemistry , materials science , atomic physics , chemistry , quantum mechanics , electron , metallurgy

We study the structural, electronic, magnetic, optical, and magneto-optical properties of NpN in detail using the fully relativistic full-potential calculations based on the density functional theory within the local spin density approximation. We successfully reproduce the positive sign of the electric field gradient (EFG) at Np nuclei. The positive EFG is in striking contrast to the negative EFG in a Np3+ free ion, indicating the importance of the interplay between spin–orbit coupling and covalent bonding in NpN. Also, the calculated band structure shows large splittings induced by spin polarization and spin–orbit coupling, suggesting that both effects are indispensable for understanding the electronic properties of this material. This results in a large Kerr rotation angle of about 2°, which is comparable to those of uranium calcogenides

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